Rosetta Utilities  2014.35
List of Rosetta command line options.

_(This is an automatically generated file, do not edit!)_ Generated: 2014-08-29

Note that some application specific options may not be present in this list.

[[TOC]]

-in <Boolean>
in option group
-Ntermini <String>
Put full N termini on pose
Default: "ALL"
-Ctermini <String>
Put full C termini on pose
Default: "ALL"
-use_truncated_termini <Boolean>
Will not add extra OXT/Hs at termini if not in input structure
Default: false
-ignore_unrecognized_res <Boolean>
Do not abort if unknown residues are found in PDB file; instead, ignore them. Note this implies -in:ignore_waters
Default: false
-ignore_waters <Boolean>
Do not abort if HOH water residues are found in PDB file; instead, ignore them.
Default: false
-add_orbitals <Boolean>
Will add orbitals to residues only. Does not include orbitals to ligands. Done through params file reading.
Default: false
-show_all_fixes <Boolean>
Show all residue & atom name fixes
Default: false
-include_sugars <Boolean>
Sets whether or not carbohydrate residues will beloaded into Rosetta. The default value is false.
Default: false
-include_lipids <Boolean>
Sets whether or not lipid residues will beloaded into Rosetta. The default value is false.
Default: false
-include_surfaces <Boolean>
Sets whether or not mineral surface residues will beloaded into Rosetta. The default value is false.
Default: false
-membrane <Boolean>
Initialize pose as a membrane protein using specified membrane parameters. Default is false
Default: false
-remember_unrecognized_res <Boolean>
Ignore unrecognized residues, but remember them in PDBInfo.
Default: false
-remember_unrecognized_water <Boolean>
Remember waters along with other unrecognized residues.
Default: false
-preserve_crystinfo <Boolean>
Preserve information important for crystal refinement (B factors +CRYST1 line)
Default: false
-detect_oops <Boolean>
Detect oligooxopiperazines (oops) and add required constraints
Default: false
-detect_disulf <Boolean>
Forcably enable or disable disulfide detection. When unspecified, rosetta conservatively detects disulfides in full atom input based on SG distance, but will not form centroid disulfides. Setting '-detect_disulf true' will force aggressive disulfide detection in centroid poses based on CB distance. Setting '-detect_disulf false' disables all detection, even in full atom poses. Note that disabling disulfides causes severe clashes for native disulfides.
-detect_disulf_tolerance <Real>
disulf tolerance
Default: 0.5
-auto_setup_metals <Boolean>
Automatically adds covalent linkages to bound metal ions, as well as atom pair constraints and angle constraints to hold ions in place, on PDB import. Also, sets the atom_pair_constraint and angle_constraint weights in the default score function to 1.0. False by default.
Default: false
-metals_detection_LJ_multiplier <Real>
When -auto_setup_metals is used, overlap between metal atoms and metal-binding atoms is used as the criterion by which covalent bonds are detected. The Lennard-Jones radii of the atoms can be multiplied by a constant factor in order to detect longer bonds to metal ions. Default 1.0.
Default: 1.0
-metals_distance_constraint_multiplier <Real>
Distances between metals and metal-binding atoms are constrained using harmonic potentials, scaled by this multiplier. Default 1.0. Set to 0.0 to skip adding distance constraints.
Default: 1.0
-metals_angle_constraint_multiplier <Real>
Angles between metals, metal-binding atoms, and metal-binding atom parents are constrained using circular harmonic potentials, scaled by this multiplier. Default 1.0. Set to 0.0 to skip adding angle constraints.
Default: 1.0
-fix_disulf <File>
Specify disulfide connectivity via a file. Disulfides are specified as two whitespace-seperated residue indices per line. This option replaces the old '-run:fix_disulf' option.
-missing_density_to_jump <Boolean>
If missing density is found in input pdbs, replace with a jump
Default: false
-target_residues <IntegerVector>
which residue numbers to pass for getDistConstraints
-replonly_residues <IntegerVector>
residue numbers regarded as repulsive-only residues
-replonly_loops <Boolean>
all loops will be regarded as repulsive-only
Default: false
-use_database <Boolean>
Read in structures from database. Specify database via -inout:dbms:database_name and wanted structures with -in:file:tags or select_structures_from_database
-select_structures_from_database <StringVector>
specify an SQL query to determine which structures get read in from a database specified with -inout:dbms:database_name. SELECT query must return structures.tag
-dbms <Boolean>
dbms option group
-struct_ids <StringVector>
List of struct_ids (hex representation) to be used by the database job inputter
-path <PathVector>
Paths to search for input files (checked after type-specific paths)
Default: "."
-fragments <PathVector>
Fragment file input search paths
-pdb <PathVector>
PDB file input search paths
-database <PathVector>
Database file input search paths. If the database is not found the ROSETTA3_DB environment variable is tried.
-file <Boolean>
Input file option group
-s <FileVector>
Name(s) of single PDB file(s) to process
Default: []
-t <FileVector>
Name(s) of second PDB file(s) to process (pairs with -s)
-l <FileVector>
File(s) containing list(s) of PDB files to process
-list <FileVector>
File(s) containing list(s) of PDB files. PDBs on the same line become one pose
-screening_list <FileVector>
Files containing lists of PDB files. all permutations of the files in the list become poses
-screening_job_file <File>
A JSON file containing groups of ligands and proteins to screen
-shuffle_screening_jobs <Boolean>
Randomize the order of jbos input through -in:file:screening_job_file
Default: false
-native <File>
Native PDB filename
-torsion_bin_probs <File>
File describing probabilities over torsion bins A,B,E,G,O
Default: "empty"
-PCS_frag_cst <File>
File that containts PCS constraints for use in fragment picking
-talos_phi_psi <File>
File that provides Phi-Psi angles in Talos+ format
-talos_cs <File>
File that provides chemical shifts in Talos format
-ambig_talos_cs_A <File>
File that provides 1st set of ambigious chemical shift options in Talos format
-ambig_talos_cs_B <File>
File that provides 2nd set of ambigious chemical shift options in Talos format
-native_exclude_res <IntegerVector>
Residue numbers to be excluded from RMS calculation
-tags <StringVector>
Tag(s) of structures to be used from silent-file
-user_tags <StringVector>
user_tag(s) of structures to be used from silent-file
-tagfile <File>
file with list of tags to be resampled from file given with in:resample:silent
Default: "TAGS"
-frag_files <FileVector>
Fragment input file names
Default: []
-remap_pdb_atom_names_for <StringVector>
When reading PDBs, use geometry to rename atoms for the residues with the given three letter codes.
-extra_res <FileVector>
.params file(s) for new residue types (e.g. ligands)
-extra_res_fa <FileVector>
.params file(s) for new fullatom residue types (e.g. ligands)
-extra_res_mol <FileVector>
.mol file(s) for new fullatom residue types (e.g. ligands)
-extra_res_database <String>
the name of a database containing fullatom residue types (e.g. ligands)
-extra_res_pq_schema <String>
the name of a postgreSQL schema in the database containing fullatom residue types (e.g. ligands)
Default: ""
-extra_res_database_mode <String>
The type of database driver to use for -in:file:extra_res_database.
Default: "sqlite3"
-extra_res_database_resname_list <File>
Path to a list of residue names to be read in from the residue database. The list should have one residue name per line
-extra_res_cen <FileVector>
.params file(s) for new centroid residue types (e.g. ligands)
-extra_res_path <PathVector>
directories with .params files. Only files containing 'param' will be chosen
-extra_rot_lib_path <PathVector>
directories with NCAA rotamer files.
-extra_res_batch_path <PathVector>
directories generated by src/python/apps/public/batch_molfile_to_params.py. Only files containing 'param' will be chosen
-extra_patch_fa <FileVector>
patch files for full atom variants not specified in the database
-extra_patch_cen <FileVector>
patch files for centroid atom variants not specified in the database
-frag3 <String>
No description
-frag9 <String>
No description
-fragA <String>
No description
-fragB <String>
No description
-surface_vectors <String>
Input file containing three sets of xyz coordinates which define the plane and periodicity of the solid surface
-xyz <String>
Input coordinates in a raw XYZ format (three columns)
-keep_input_scores <Boolean>
Keep/Don't keep scores from input file in Pose.
Default: true
-lazy_silent <Boolean>
Activate LazySilentFileJobInputter
Default: false
-silent <FileVector>
silent input filename(s)
Default: []
-force_silent_bitflip_on_read <Boolean>
Force bit-flipping when reading binary silent files. This is useful if the files are produced on a little-endian system and read on a big-endian system.
Default: false
-atom_tree_diff <FileVector>
atom_tree_diff input filename(s)
-zip <String>
zipped input file, used for BOINC database
-boinc_wu_zip <FileVector>
zipped input file with files for a specific BOINC workunit
-fullatom <Boolean>
Enable full-atom input of PDB or centroid structures
Default: false
-centroid_input <Boolean>
why input in the name twice ? in:file:centroid_input Enable centroid inputs of PDBs
Default: false
-centroid <Boolean>
Enable centroid inputs of PDBs
Default: false
-treat_residues_in_these_chains_as_separate_chemical_entities <String>
Create a chemical jump for each residue in these chains (String of 1-letter chain IDs)
Default: " "
-residue_type_set <String>
ResidueTypeSet for input files
Default: "fa_standard"
-pca <File>
compute PCA projections
Default: ""
-silent_energy_cut <Real>
energy cut for silent-files
Default: 1.0
-silent_list <FileVector>
Silent input filename list(s) - like -l is to -s
-silent_renumber <Boolean>
renumber decoys in not_universal_main or not
Default: false
-silent_struct_type <String>
Type of SilentStruct object to use in silent-file input
Default: "protein"
-silent_read_through_errors <Boolean>
will ignore decoys with errors and continue reading
Default: false
-silent_score_prefix <String>
Prefix that is appended to all scores read in from a silent-file
Default: ""
-silent_select_random <Integer>
Select a random subset of this number of decoys from every silent-file read
Default: 0
-silent_select_range_start <Integer>
Select a ranged subset of decoys from every silent-file read. Start at this decoy.
Default: -1
-silent_select_range_mul <Integer>
Select a blocksize multiplier. This param pasically multiplies -silent_select_range_start. E.g. when set to, say, 5, -silent_select_range_start 0,1,2,3,4 will result in decoys being read starting from 0,5,10,15,20
Default: 1
-silent_select_range_len <Integer>
Select a ranged subset of decoys from every silent-file read. Start at this decoy.
Default: 1
-skip_failed_simulations <Boolean>
Ignore failed simulations (prefixed by W_) during silent file input. Existing behavior is preserved by default.
Default: false
-silent_scores_wanted <StringVector>
Only put these silent-scores into the Pose.
-fasta <FileVector>
Fasta-formatted sequence file
-pssm <FileVector>
NCBI BLAST formatted position-specific scoring matrix
-seq <StringVector>
List of input files for constructing sequences
-checkpoint <File>
Sequence profile (flat text file format) prepared by NCBI BLAST
-binary_chk <File>
Sequence profile (binary file format) prepared by NCBI BLAST
-alignment <FileVector>
Input file for sequence alignment
-alignment2 <FileVector>
Input file for second sequence alignment
-rama2b_map <File>
Ramachandran file used by rama2b
Default: "scoring/score_functions/rama/Rama08.dat"
-psipred_ss2 <File>
psipred_ss2 secondary structure definition file
Default: "tt"
-dssp <File>
dssp secondary structure definition file
Default: "tt"
-fail_on_bad_hbond <Boolean>
exit if a hydrogen bonding error is detected
Default: true
-movemap <File>
No description
Default: "default.movemap"
-repair_sidechains <Boolean>
Attempt a repack/minmize to repair sidechain problems, such as proline geometry and His tautomerization
Default: false
-no_binary_dunlib <Boolean>
Do not attempt to read from or write to a binary file for the Dunbrack library
-extended_pose <Integer>
number of extended poses to process in not_universal_main
Default: 1
-template_pdb <FileVector>
Name of input template PDB files for comparative modeling
-template_silent <File>
input templates for comparative modeling – tag needs to fit alignment id
-rdc <FileVector>
Experimental NMR Residual Dipolar Coupling File — one file per alignment medium
-csa <FileVector>
Experimental NMR Chemical Shift Anisotropy File
-dc <FileVector>
Experimental NMR Dipolar Coupling File
-burial <FileVector>
WESA-formatted burial prediction
-vall <FileVector>
Fragment database file, e.g vall.dat.2006-05-05
Default: "/sampling/filtered.vall.dat.2006-05-05"
-rescore <Boolean>
Governs whether input poses are rescored or not in not_universal_main, defaults to false.
Default: false
-spanfile <String>
Membrane spanning file
-lipofile <String>
Membrane exposure file
-HDX <String>
HDX (Hydrogen exchange data file
-d2h_sa_reweight <Real>
d2h_sa reweight
Default: 1.00
-sucker_params <File>
Parameter file containing SplineEnergy parameters
Default: "scoring/spline_energy_functions/sucker.params"
-fold_tree <File>
User defined fold tree to be imposed on the pose after reading from disk
-obey_ENDMDL <Boolean>
Stop reading a PDB after ENDMDL card; effectively read only first model in multimodel NMR PDBs
Default: false
-new_chain_order <Boolean>
ensures chain from different MODEL records have differnet mini chains
Default: false
-ddg_predictions_file <File>
File that contains mutational ddG information. Used by ddG task operation/filter.
Default: ""
-input_res <ResidueChainVector>
Residues already present in starting file
Default: []
-minimize_res <IntegerVector>
Residues to minimize
Default: []
-md_schfile <String>
File name containing MD schedule
-read_pdb_link_records <Boolean>
Sets whether or not the LINK records in PDB files are read. The default value is false.
Default: false
-native_contacts <File>
native contacts pair list for fnat/fnon-nat calculation in Docking
-rdf <Boolean>
rdf option group
-sep_bb_ss <Boolean>
separate RDFs by SS for backbone atypes
Default: true
-inout <Boolean>
Ouput option group
-fold_tree_io <Boolean>
Ignore 'CHECKPOINT' file and the overwrite the PDB file(s)
-dump_connect_info <Boolean>
Output CONECT info between bonded atoms that are beyond a threshhold specified with the -inout:connect_info_cutoff flag (3.0 A by default); useful for coarse-grained representations.
Default: false
-connect_info_cutoff <Real>
The atom separation cutoff above which bonded atoms have explicit CONECT records written so that programs like PyMOL know the atomic connectivity. Default 3.0 Angstroms.
Default: 3.0
-dbms <Boolean>
database option group
-mode <String>
Which backend to use by default for database access. Note, usage of 'mysql' requires building with 'extras=mysql' and usage of 'postgres' requires building with 'extras=postgres'
Default: "sqlite3"
-database_name <String>
name of the database. For sqlite3 databases this is a path in the file system usually with the '.db3' extension.
-pq_schema <String>
For posgres databases, specify the default schema with the database. For PostgreSQL database, schemas are like namespaces.
Default: ""
-host <String>
default hostname of database server
-user <String>
default username for database server access
-password <String>
default password for database server access
-port <Integer>
default port for database server access
-readonly <Boolean>
open sqlite3 database in read-only mode by default
Default: false
-separate_db_per_mpi_process <Boolean>
In MPI mode, open a separate sqlite3 database for each process with extension _<mpi_rank> and write partitioned schema to that database.
Default: false
-database_partition <Integer>
Open a sepearte sqlite3 database with the extension _<partition> and write a partitioned schema to that database.
Default: -1
-use_compact_residue_schema <Boolean>
Store all the atoms for a residue in a binary silent file style blob. Sacrifices analyzability for scalability. If you don't know if you want this you probably don't.
Default: false
-retry_failed_reads <Boolean>
If a database read fails for an unknown reason, try again several times before giving up
Default: false
-out <Boolean>
Ouput option group
-overwrite <Boolean>
Ignore 'CHECKPOINT' file and the overwrite the PDB file(s)
-nstruct <Integer>
Number of times to process each input PDB
Default: 1
-shuffle_nstruct <Integer>
total number of decoys to produce
Default: 1
-prefix <String>
Prefix for output structure names, like old -series code
Default: ""
-suffix <String>
Suffix for output structure names
Default: ""
-no_nstruct_label <Boolean>
Do not tag the first output structure with 0001
Default: false
-pdb_gz <Boolean>
Compress (gzip) output pdbs
Default: false
-pdb <Boolean>
Output PDBs
Default: false
-silent_gz <Boolean>
Use gzipped compressed output (silent run level)
Default: false
-membrane_pdb <Boolean>
Write out the membrane in the PDB - on/off.
-membrane_pdb_thickness <Real>
Thickness of the written membrane in the PDB file. Using this flag, turns on -out:membrane_pdb automatically. If flag is not given, it uses the default (30) or the one from the -membrane_new:thickness flag.
-use_database <Boolean>
Write out structures to database. Specify database via -inout:dbms:database_name and wanted structures with -in:file:tags
-database_protocol_id <Integer>
Manually specify a protocol ID for database output. MPI-distributed jobs are the only time when you will want to use this. It is a temporary workaround to a limitation of the MPI distributor
-database_filter <StringVector>
Filter to use with database output. Arguments for filter follow filter name
-resume_batch <IntegerVector>
Specify 1 or more batch ids to finish an incomplete protocol. Only works with the DatabaseJobOutputter. The new jobs will be generated under a new protocol and batch ID
-nooutput <Boolean>
Surpress outputfiles
Default: false
-output <Boolean>
Force outputfiles
Default: false
-scorecut <Real>
Only output lowest energy fraction of structures - default 1.0, i.e. output all
Default: 1.0
-show_accessed_options <Boolean>
In the end of the run show options that has been accessed.
Default: false
-show_unused_options <Boolean>
In the end of the run show options that were set by the user but never accessed. (Will automatically happen for JD2 protocols.)
Default: false
-sf <File>
filename for score output
Default: "score.fsc"
-mute <StringVector>
Mute specified Tracer channels; specify 'all' to mute all channels.
-unmute <StringVector>
UnMute specified Tracer channels; specify 'all' to unmute all channels.
-level <Integer>
Level of Tracer output, any level above will be muted. Availible levels: 0 - fatal, 100 - error, 200 - warning, 300 - info, 400 - debug, 500 - trace. For additional info please see: src/basic/Tracer.hh and doc page 'Tracer, tool for debug IO'. Default output level is 'info': 300
Default: 300
-levels <StringVector>
Specified hierarchical mute levels for individual channels in following format: -levels all:300 core.pose:500. Numeric values could be substituted with mute level names like: debug, info, error etc. Please note that all:<num> is synonymous to -level:<num>
-std_IO_exit_error_code <Integer>
Specify error code that will be used to exit if std::IO error detected. This is useful if you want to detect situations like: Rosetta output was redirected to a file but the disk got full, etc. Default value is 0 which means that error detection code is turned off.
Default: 0
-chname <Boolean>
Add Tracer chanel names to output
Default: true
-chtimestamp <Boolean>
Add timestamp to tracer channel name
Default: false
-dry_run <Boolean>
If set ComparingTracer will not generate any asserts, and save all Tracer output to a file
Default: false
-mpi_tracer_to_file <String>
MPI ONLY: Redirect all tracer output to this file with '<mpi_rank>' appened as a suffix
Default: "tracer.out"
-user_tag <String>
add this tag to structure tags: e.g., a process id
Default: ""
-output_tag <String>
Prefix output files with this tag, if code checks for it
Default: ""
-file <Boolean>
Output file option group
-o <String>
Name of output file
-design_contrast <File>
output list comparing design sequence to native sequence
Default: "redesign"
-residue_type_set <String>
ResidueTypeSet for output files
Default: "fa_standard"
-atom_tree_diff <String>
Use atom_tree_diff file output, use filename after this flag
Default: "default.out"
-atom_tree_diff_bb <Integer>
For atom_tree_diff output, how many digits of precision to use for backbone dihedrals
Default: 6
-atom_tree_diff_sc <Integer>
For atom_tree_diff output, how many digits of precision to use for sidechain dihedrals
Default: 4
-atom_tree_diff_bl <Integer>
For atom_tree_diff output, how many digits of precision to use for bond lengths
Default: 2
-alignment <String>
Output file for sequence alignment
Default: "out.align"
-score_only <String>
Only output scores, no silent files or pdb files
Default: "default.sc"
-scorefile <String>
Write a scorefile to the provided filename
Default: "default.sc"
-scorefile_format <String>
Scorefile format: text, json
Default: "text"
-silent <String>
Use silent file output, use filename after this flag
Default: "default.out"
-silent_struct_type <String>
Type of SilentStruct object to use in silent-file output
Default: "protein"
-silent_print_all_score_headers <Boolean>
Print a SCORE header for every SilentStruct in a silent-file
Default: false
-raw <Boolean>
Use silent-type file output
Default: false
-weight_silent_scores <Boolean>
Weight scores in silent-file output.
Default: true
-silent_preserve_H <Boolean>
Preserve hydrogrens in PDB silent-file format.
Default: false
-fullatom <Boolean>
Enable full-atom output of PDB or centroid structures
Default: false
-suppress_zero_occ_pdb_output <Boolean>
Suppress output of atoms with zero (or negative) occupancy
Default: false
-output_virtual <Boolean>
Output virtual atoms in output of PDB
Default: false
-no_output_cen <Boolean>
Omit outputting centroids
Default: false
-output_orbitals <Boolean>
Output all orbitals into PDB.
Default: false
-renumber_pdb <Boolean>
Use Rosetta residue numbering and arbitrary chain labels in pdb output.
Default: false
-pdb_parents <Boolean>
If the pose contains a comment named template, print this as a REMARK in the pdb file
Default: false
-per_chain_renumbering <Boolean>
When used in conjunction with renumber_pdb, restarts residue numbering at each chain.
Default: false
-output_torsions <Boolean>
Output phi, psi, and omega torsions in the PDB output if the pose is ideal.
Default: false
-use_occurrence_data <Boolean>
if option is true reads probabilty matrix from pssm file.
Default: false
-pdb_comments <Boolean>
If the pose contains any comment print it as a COMMENT in the pdb file.
Default: false
-force_nonideal_structure <Boolean>
Force ResidueConformationFeatures to treat the structure as nonideal. If you know all your structures are non-ideal this decreases pose output time
Default: true
-write_pdb_link_records <Boolean>
Sets whether or not the LINK records in PDB files are written. The default value is false.
Default: false
-dont_rewrite_dunbrack_database <Boolean>
Disables the default behavior of rewriting the Dunrack library in binary format if a binary version is not found
-frag_prefix <String>
Prefix for fragment output
Default: "default.frags"
-no_extra_sdf_data <Boolean>
Do not add extra round-tripping data to SDF file output
Default: false
-all <Path>
Default file output path
Default: "."
-path <Path>
Default file output path
Default: "."
-pdb <Path>
PDB file output path
-score <Path>
Score file output path
-scratch <Path>
use this path as scratch drive
Default: ['"/scratch/USERS/"']
-mpi_rank_dir <Boolean>
Put silent-output files in individual directory as determined by mpi-rank
Default: false
-run <Boolean>
Run option group
-batches <FileVector>
batch_flag_files
Default: ""
-no_prof_info_in_silentout <Boolean>
no time-columns appears in score/silent - files
Default: false
-archive <Boolean>
run MPIArchiveJobDistributor
Default: false
-n_replica <Integer>
run MPIMultiCommJobDistributor with n_replica processes per job
Default: 1
-shuffle <Boolean>
Shuffle job order
Default: false
-n_cycles <Integer>
Option to control miscellaneous cycles within protocols. This has no core meaning - it is meant to reduce option-bloat by having every protocol define separate cycles options. Check your protocol's documentation to see if it is used.
Range: 1-
Default: 1
-repeat <Integer>
Repeat mover N times
Range: 0-
Default: 1
-max_min_iter <Integer>
Maximum number of iterations of dfpmin
Default: 200
-maxruntime <Integer>
Maximum runtime in seconds. JobDistributor will signal end if time is exceeded no matter how many jobs were finished.
Default: -1
-write_failures <Boolean>
write failed structures to output
Default: false
-benchmark <Boolean>
Run in benchmark mode
-test_cycles <Boolean>
When running tests, use reduced cycles. Cycles must be defined in the code itself
Default: false
-memory_test_cycles <Boolean>
use together with test_cycles to keep number of copies of anything as high as in production mode
Default: false
-dry_run <Boolean>
Run through structures/tasks/etc skipping the actual calculation step for testing of I/O and/or setup
Default: false
-debug <Boolean>
Run in debug mode
-profile <Boolean>
Run in profile mode
Default: false
-max_retry_job <Integer>
If a job fails with FAIL_RETRY retry this many times at most
Default: 10
-version <Boolean>
write out SVN version info, if it was available at compile time
Default: true
-nodelay <Boolean>
Do not delay launch of minirosetta
-delay <Integer>
Wait N seconds before doing anything at all. Useful for cluster job staggering.
Default: 0
-random_delay <Integer>
Wait a random amount of 0..N seconds before doing anything at all. Useful for cluster job staggering.
Default: 0
-timer <Boolean>
write out time per decoy in minutes in scorefile
-chain <String>
-chain <chain_id>
Default: "-"
-score_only <Boolean>
calculate the score only and exit
Default: false
-decoystats <Boolean>
calculate values of a series of additional structural properties, including counting unsatisfied buried Hbond donors and acceptors, SASApack, etc. Additional output associated with this flag is written both to stdout and to output PDB files
-output_hbond_info <Boolean>
print hydrogen bond info in the stats section of written out PDB files
-wide_nblist_extension <Real>
Amount to extend the wide neighbor list
Default: 2.0
-constant_seed <Boolean>
Use a constant seed (1111111 unless specified)
-jran <Integer>
Specify seed (requires -constant_seed)
Default: 1111111
-use_time_as_seed <Boolean>
Use time as random number seed instead of default rng seed device.
-rng_seed_device <String>
Obtain random number seed from specified device.
Default: "/dev/urandom"
-seed_offset <Integer>
This value will be added to the random number seed. Useful when using time as seed and submitting many jobs to clusters. Using the condor job id will force jobs that are started in the same second to still have different initial seeds
Default: 0
-rng <String>
Random number generation algorithm: Currently only mt19937 is a accepted here
Default: "mt19937"
-rebuild_disulf <Boolean>
Attempt to build correct disulfide geometry when converting from a centroid pose to a full atom pose. Disulfides must be previously annotated, either by enabling -detect_disulf or by specifying a file to -fix_disulf.
Default: false
-preserve_header <Boolean>
Maintain header info from input PDB when writing output PDBs
-suppress_checkpoints <Boolean>
Override & switch off checkpoints.
-checkpoint <Boolean>
Turn checkpointing on
-delete_checkpoints <Boolean>
delete the checkpoints after use
Default: true
-checkpoint_interval <Integer>
Checkpoint time interval in seconds
Range: 10-
Default: 600
-protocol <String>
Which protocol to run, for Rosetta wrapper
Default: "abrelax"
-remove_ss_length_screen <Boolean>
Sets the use_ss_length_screen flag in the Fragment Mover to false
-min_type <String>
type of minimizer to use
Default: "dfpmin"
-min_tolerance <Real>
minimizer tolerance
Default: 0.000001
-nblist_autoupdate <Boolean>
Turn on neighborlist auto-updates for all minimizations
Default: false
-nblist_autoupdate_narrow <Real>
With nblist autoupdate: the reach in Angstroms for the narrow neighbor list
Default: 0.5
-nblist_autoupdate_wide <Real>
With nblist autoupdate: the reach in Angstroms for the wide neighbor list
Default: 2.0
-skip_set_reasonable_fold_tree <Boolean>
Do not run set_reasonable_fold_tree when creating a pose from a pdb. Useful for unreasonable PDBs where the user sets a fold tree explicitly.
Default: false
-randomize_missing_coords <Boolean>
Insert random coordinates for missing density atoms ( occupancy is zero ) and for any atoms with negative occupancy, randomizing coords is done by default
Default: false
-ignore_zero_occupancy <Boolean>
discard coords information for missing density atoms ( occupancy is zero ) defined in input structures. Default is to keep those coordinates because this is a consistent problem for end users
Default: true
-cycles_outer <Integer>
number of outer cycles
Range: 1-
Default: 1
-cycles_inner <Integer>
number of inner cycles
Range: 1-
Default: 1
-repack_rate <Integer>
repack after every [value] cycles during certain protocols
Range: 1-
Default: 10
-reinitialize_mover_for_each_job <Boolean>
job distributor will generate fresh copy of its mover before each apply (once per job)
Default: false
-reinitialize_mover_for_new_input <Boolean>
job distributor will generate fresh copy of its mover whenever the pose being passed to the mover is going to change (e.g., next PDB in -l)
Default: false
-multiple_processes_writing_to_one_directory <Boolean>
activates .in_progress files used to communicate between independent processes that a job is underway. UNSAFE but may be convenient.
Default: false
-jobdist_miscfile_ext <String>
extension for JobOutputter file() function (miscellaneous file output).
Default: ".data"
-no_scorefile <Boolean>
do not output scorefiles
Default: false
-other_pose_to_scorefile <Boolean>
write other_pose (JobOutputter) to a scorefile; path by other_pose_scorefile; be warned you can get garbage if scorefunctions for poses do not match. Overridden by no_scorefile
Default: false
-other_pose_scorefile <File>
Path to other_pose (JobOutputter) scorefiles. Default is same scorefile as regular result poses. The default will cause problems if your output poses were scored on different scorefunctions.
Default: ""
-intermediate_scorefiles <Boolean>
write intermediate evaluations to disk (depends on your protocol if and how often this happens
Default: false
-intermediate_structures <Boolean>
write structures together with intermediate evaluations
Default: false
-idealize_before_protocol <Boolean>
run idealize first, before running whatever.
-interactive <Boolean>
Signal Rosetta is to be run as a library in an interactive application. In particular, favor throwing exceptions on bad inputs rather than exiting.
Default: false
-condor <Boolean>
if condor say yes – proc_id counting starts at 0
Default: false
-nproc <Integer>
number of process... needed if proc_id is specified
Default: 0
-proc_id <Integer>
give process number... Jobdistributor will only work on proc_id mod nproc part of work
Default: 0
-exit_if_missing_heavy_atoms <Boolean>
quit if heavy atoms missing in pdb
Default: false
-show_simulation_in_pymol <Real>
Attach PyMOL observer to pose at the beginning of the simulation. Waits until at least every [argument] seconds before sending pose if something has changed, default 5. A value of 0 indicates to not skip any packets from sending! Don't forget to run the PyMOLPyRosettaServer.py script within PyMOL!
Default: 5.0
-update_pymol_on_energy_changes_only <Boolean>
Only Update the simulation in on energy change. Useful if pymol observer is segfaulting on length changes.
Default: false
-update_pymol_on_conformation_changes_only <Boolean>
Only update the simulation in pymol on conformation change.
Default: false
-keep_pymol_simulation_history <Boolean>
Keep history when using show_simulation_in_pymol flag?
Default: false
-jd2 <Boolean>
jd2 option group
-pose_input_stream <Boolean>
Use PoseInputStream classes for Pose input
Default: false
-lazy_silent_file_reader <Boolean>
use lazy silent file reader in job distributor, read in a structure only when you need to
Default: false
-mpi_nowait_for_remaining_jobs <Boolean>
exit immediately (not graceful – not complete) if the last job has been sent out
Default: false
-mpi_timeout_factor <Real>
timeout is X times average job-completion time - set to 0 to switch off
Default: 3
-mpi_work_partition_job_distributor <Boolean>
determine if we should use the WorkPartition job distributor
Default: false
-mpi_file_buf_job_distributor <Boolean>
determine if we should use the MPIFileBufJobDistributor (warning: silent output only)
Default: true
-mpi_filebuf_jobdistributor <Boolean>
same as mpi_file_buf_job_distributor but with more intuitive spacing... determine if we should use the MPIFileBufJobDistributor (warning: silent output only)
Default: true
-mpi_fast_nonblocking_output <Boolean>
By default the master node blocks while a slave node outputs to avoid two slaves writing to a score file or silent file at the same time setting this to true disables that feature
Default: false
-dd_parser <Boolean>
determine whether to use the dock_design_parser
Default: false
-ntrials <Integer>
number of attempts at creating an output file for each nstruct. e.g., ntrials 3 and nstruct 10 would mean that each of 10 trajectories would attempt to write an output file 3 times and if unsuccessful would fail.
-generic_job_name <String>
job name when using GenericJobInputter (i.e. abinitio)
Default: "S"
-no_output <Boolean>
use NoOutputJobOutputter; do not store the pose after a run (no silent or scorefile)
Default: false
-enzdes_out <Boolean>
causes an enzdes-style scorefile (with information about catalytic res and some pose metric stuff ) to be written instead of the regular scorefile
Default: false
-buffer_silent_output <Integer>
write structures to silent-files in blocks of N structures to
Default: 1
-buffer_flush_frequency <Real>
when N structures (buffer_silent_output) are collected dump to file with probability X
Default: 1.0
-delete_old_poses <Boolean>
Delete poses after they have been processed. For jobs that process a large number of structures, the memory consumed by old poses is wasteful.
Default: false
-resource_definition_files <FileVector>
Specify all the jobs and all of their resources to the new JD2ResourceManager system
-checkpoint_file <File>
write/read nstruct-based checkpoint files to the desired filename.
-score_pose_cutpoint_variants <Boolean>
Include cutpoint variants in the pose during linear chainbreak
Default: false
-score <Boolean>
scorefunction option group
-weights <String>
Name of weights file (without extension .wts)
Default: "talaris2013"
-set_weights <StringVector>
Modification to weights via the command line. Applied in ScoreFunctionFactory::create_score_function inside the function apply_user_defined_reweighting_. Format is a list of paired strings: -score::set_weights <score_type1> <setting1> <score_type2> <setting2> ...
-pack_weights <String>
Name of packing weights file (without extension .wts)
Default: "talaris2013"
-soft_wts <String>
Name of the 'soft' weights file, for protocols which use it.
Default: "soft_rep"
-docking_interface_score <Boolean>
the score is computed as difference between bound and unbound pose
Default: false
-min_score_score <Real>
do not consider scores lower than min-score in monte-carlo criterion
Default: 0.0
-custom_atom_pair <String>
filename for custom atom pair constraints
Default: "empty"
-patch <FileVector>
Name of patch file (without extension)
Default: ""
-empty <Boolean>
Make an empty score - i.e. NO scoring
-fa_max_dis <Real>
How far does the FA pair potential go out to ?
Default: 6.0
-fa_Hatr <Boolean>
Turn on Lennard Jones attractive term for hydrogen atoms
-no_smooth_etables <Boolean>
Revert to old style etables
-no_lk_polar_desolvation <Boolean>
Disable the polar-desolvation component of the LK solvation model; effectively set dGfree for polar atoms to 0
-input_etables <String>
Read etables from files with given prefix
-output_etables <String>
Write out etables to files with given prefix
-analytic_etable_evaluation <Boolean>
Instead of interpolating between bins, use an analytic evaluation of the lennard-jones and solvation energis
Default: true
-rms_target <Real>
Target of RMS optimization for RMS_Energy EnergyMethod
Default: 0.0
-ramaneighbors <Boolean>
Uses neighbor-dependent ramachandran maps
Default: false
-optH_weights <String>
Name of weights file (without extension .wts) to use during optH
-optH_patch <String>
Name of weights file (without extension .wts) to use during optH
-hbond_params <String>
Directory name in the database for which hydrogen bond parameters to use.
Default: "sp2_elec_params"
-hbond_bb_per_residue_energy <Boolean>
In score tables, separate out backbone hydrogens bond energies per residue. By default, bb hbonds are included in the total energy, but not per residue energies
Default: false
-hbond_disable_bbsc_exclusion_rule <Boolean>
Disable the rule that protein bb/sc hbonds are excluded if the backbone group is already forming a hydrogen bond to a backbone group; with this flag, no hbonds are excluded
Default: false
-symE_units <Integer>
Number of symmetric Units in design for use with symE scoring
Default: -1
-symE_bonus <Real>
Energy bonus per match for use with symE scoring
Default: 0.0
-NV_lbound <Real>
Lower Bound for neighbor Vector scoring
Default: 3.3
-NV_ubound <Real>
Upper Bound for neighbor Vector scoring
Default: 11.1
-NV_table <String>
Location of path to potential lookup table
Default: "scoring/score_functions/NV/neighbor_vector_score.histogram"
-disable_orientation_dependent_rna_ch_o_bonds <Boolean>
Do not use orientation-dependent potential for RNA carbon hydrogen bonds
Default: false
-rna_torsion_potential <String>
In RNA torsion calculation, directory containing 1D torsional potentials
Default: "BLAHBLAHBLAH"
-rna_suite_potential <String>
In RNA calculation, directory containing suite potentials
Default: ""
-rna_torsion_skip_chainbreak <Boolean>
Don't score RNA torsions located at the chain_breaks (aside from the ones that will be closed)
Default: true
-rna_chemical_shift_exp_data <String>
rna_chemical_shift_exp_data
Default: ""
-rna_chemical_shift_H5_prime_mode <String>
rna_chemical_shift_H5_prime_mode
Default: ""
-rna_chemical_shift_include_res <IntegerVector>
rna_chemical_shift_include_res
-DMS_separate_features <Boolean>
in RNA DMS scoring, calculate N1-bonded, occupancy, and binding-energy-based scores as if they were uncorrelated features and sum scores.
Default: false
-DMS_careful_base_pair_classifier <Boolean>
in RNA lo-res DMS scoring, use detailed base pair classification to assess lores score
Default: false
-rna_chem_map_lores_weight <Real>
In RNA lo-res chemical mapping scoring, final strength of rna_chem_map_lores term when -data_file is specified.
Default: 0.0
-use_2prime_OH_potential <Boolean>
Use torsional potential for RNA 2prime OH.
Default: true
-include_neighbor_base_stacks <Boolean>
In RNA score calculation, include stacks between i,i+1
Default: false
-find_neighbors_3dgrid <Boolean>
Use a 3D lookup table for doing neighbor calculations. For spherical, well-distributed conformations, O(N) neighbor detection instead of general O(NlgN)
Default: false
-find_neighbors_stripehash <Boolean>
should be faster than 3dgrid and use 1/8th the memory
Default: false
-seqdep_refene_fname <String>
Filename for table containing sequence-dependent reference energies
-secondary_seqdep_refene_fname <String>
Additional filename for table containing sequence-dependent reference energies
-exact_occ_pairwise <Boolean>
When using occ_sol_exact, compute energies subject to pairwise additivity (not recommended - intended for parameterization / evaluation purposes)
Default: false
-exact_occ_skip_Hbonders <Boolean>
When using occ_sol_exact, do not count contributions from occluding groups which form Hbonds to the polar group of interest
Default: true
-exact_occ_include_Hbond_contribution <Boolean>
When using occ_sol_exact, include Hbonds in the solvation energy
Default: false
-exact_occ_pairwise_by_res <Boolean>
When using occ_sol_exact, compute energies subject to by-residue pairwise additivity (not recommended - intended for parameterization / evaluation purposes)
Default: false
-exact_occ_split_between_res <Boolean>
When using occ_sol_exact with the exact_occ_pairwise flag, split the energies between both contributing residues instead of assigning it just to the polar residue (not recommended - intended for parameterization / evaluation purposes)
Default: false
-exact_occ_self_res_no_occ <Boolean>
Setting this to false means that the self-residue CAN occlude when using the exact ODO model, leading to potential double-counting with the Dunbrack energy but better results in loop discrimination.
Default: false
-exact_occ_radius_scaling <Real>
When using occ_sol_exact, scale the radii of occluding atoms by this factor (intended for parameterization / evaluation purposes)
Default: 1.0
-ref_offsets <StringVector>
offset reference energies using 3 character residue types (example: TRP 0.9 HIS 0.3)
-ref_offset <Real>
offset all reference energies by this amount
Default: 0.0
-output_residue_energies <Boolean>
Output the energy for each residue
Default: false
-fa_custom_pair_distance_file <String>
Name of custom pair distance energy file
Default: ""
-disulf_matching_probe <Real>
Size of probe to use in disulfide matching score
Default: 2.5
-bonded_params <RealVector>
Default spring constants for bonded parameters [length,angle,torsion,proton-torsion,improper-torsion]
-bonded_params_dir <String>
Spring constants for bonded parameters [length,angle,torsion,proton-torsion,improper-torsion]
Default: "scoring/score_functions/bondlength_bondangle"
-extra_improper_file <String>
Add extra parameters for improper torsions
-pro_close_planar_constraint <Real>
stdev of CD,N,CA,prevC trigonal planar constraint in pro_close energy method
Default: 0.1
-linear_bonded_potential <Boolean>
use linear (instead of quadratic) bonded potential
Default: false
-free_suite_bonus <Real>
Amount to reward virtualization of a nucleotide suite
Default: -1.0
-free_sugar_bonus <Real>
Amount to reward virtualization of a sugar/ribose
Default: -1.0
-free_2HOprime_bonus <Real>
Amount to reward virtualization of a 2'-OH
Default: -0.5
-syn_G_potential_bonus <Real>
Amount to reward syn chi conformation of guanosine
Default: 0.0
-pack_phosphate_penalty <Real>
Amount to penalize instantiation of a 5' or 3' phosphate
Default: 0.25
-free_side_chain_bonus <Real>
Amount to reward virtualization of a protein side chain, per free chi
Default: -0.5
-rg_local_span <IntegerVector>
First,last res in rg_local. For example to calc rg_local from 1-20 would be 1,20
Default: 0
-unmodifypot <Boolean>
Do not call modify pot to add extra repulsive interactions between Obb/Obb atom types at distances beneath 3.6 Angstroms
-conc <Real>
intermolecular concentration to use in intermol term (give in M)
Default: 1.0
-loop_fixed_cost <Real>
For loop_close term, a fixed cost of instantiating an end of a Gaussian chain; calibrated based on RNA bulge/loop data
Default: -0.29
-sidechain_buried <IntegerVector>
count buried residues (rvernon pilot app)
Default: -1
-sidechain_exposed <IntegerVector>
count exposed residues (rvernon pilot app)
Default: -1
-elec_min_dis <Real>
changes the minimum distance cut-off for hack-elec energy
Default: 1.6
-elec_max_dis <Real>
changes the maximum distance cut-off for hack-elec energy
Default: 5.5
-elec_die <Real>
changes the dielectric constant for hack-elec energy
Default: 10.0
-elec_r_option <Boolean>
changes the dielectric from distance dependent to distance independent
Default: false
-intrares_elec_correction_scale <Real>
Intrares elec scaling factor for free DOF atoms
Default: 0.05
-smooth_fa_elec <Boolean>
Smooth the discontinuities in the elec energy function using a sigmoidal term
Default: true
-facts_GBpair_cut <Real>
GBpair interaction distance cutoff (same as elec_max_dis)
Default: 10.0
-facts_kappa <Real>
GBpair interaction screening factor
Default: 12.0
-facts_asp_patch <Integer>
AtomicSolvationParameter set for nonpolar interaction in FACTS
Default: 3
-facts_plane_to_self <Boolean>
Add atoms in same plane to self energy pairs
Default: true
-facts_saltbridge_correction <Real>
FACTS Self energy parameter scaling factor for polarH
Default: 1.0
-facts_dshift <RealVector>
FACTS pair term denominator distance shift[bb/bbsc/scsc/saltbridge]
Default: ['0.0', '1.5', '1.5', '1.5']
-facts_die <Real>
FACTS dielectric constant
Default: 1.0
-facts_binding_affinity <Boolean>
Activate FACTS options for binding affinity calculation
Default: false
-facts_intrascale_by_level <Boolean>
Apply internal scaling by path_dist to CA? (definition below becomes G/D/E/Z/>Z
Default: false
-facts_intbb_elec_scale <RealVector>
FACTS Coulomb scale for intrares bonded pairs: [1-4, 1-5, >1-5]
Default: ['0.0', '0.2', '0.0']
-facts_intbb_solv_scale <RealVector>
FACTS GB scale for intrares bb-bb bonded pairs: [1-4, 1-5, >1-5]
Default: ['0.4', '0.4', '0.0']
-facts_adjbb_elec_scale <RealVector>
FACTS Coulomb scale for adjacent bb-bb bonded pairs: [1-4, 1-5, 1-6, 2res-coupled, 1res-decoupled]
Default: ['0.0', '0.2', '1.0', '0.5', '0.5']
-facts_adjbb_solv_scale <RealVector>
FACTS GB scale for adjacent bb-bb bonded pairs: [1-4, 1-5, 1-6, 2res-coupled, 1res-decoupled]
Default: ['0.0', '0.2', '1.0', '0.5', '0.5']
-facts_intbs_elec_scale <RealVector>
FACTS Coulomb scale for intrares bb-sc bonded pairs: [1-4, 1-5, 1-6, >1-6, dumm]
Default: ['0.2', '0.2', '0.2', '0.2', '0.0']
-facts_intbs_solv_scale <RealVector>
FACTS GB scale for intrares bb-sc bonded pairs: [1-4, 1-5, 1-6, >1-6, dumm]
Default: ['1.0', '0.6', '0.6', '0.6', '0.0']
-facts_adjbs_elec_scale <RealVector>
FACTS Coulomb scale for adjacent bb-sc bonded pairs: [1-4, 1-5, 1-6, 1-7, >1-7]
Default: ['0.0', '0.2', '0.2', '0.2', '0.2']
-facts_adjbs_solv_scale <RealVector>
FACTS GB scale for adjacent bb-sc bonded pairs: [1-4, 1-5, 1-6, 1-7, >1-7]
Default: ['1.0', '0.6', '0.6', '0.6', '0.6']
-facts_intsc_elec_scale <RealVector>
FACTS Coulomb scale for intrares sc-sc pairs: [1-4, 1-5, >1-5]
Default: ['0.0', '0.0', '0.0']
-facts_intsc_solv_scale <RealVector>
FACTS GB scale for intrares sc-sc pairs: [1-4, 1-5, >1-5]
Default: ['1.0', '0.0', '0.0']
-facts_charge_dir <String>
directory where residue topology files for FACTS charge are stored
Default: "scoring/score_functions/facts"
-facts_eff_charge_dir <String>
directory where residue topology files for FACTS charge are stored
Default: "scoring/score_functions/facts/eff"
-facts_plane_aa <StringVector>
AAs to apply plane rule
-facts_eq_type <String>
FACTS equation type
Default: "exact"
-length_dep_srbb <Boolean>
Enable helix-length-dependent sr backbone hbonds
Default: false
-ldsrbb_low_scale <Real>
Helix-length-dependent scaling at minlength.
Default: 0.5
-ldsrbb_high_scale <Real>
Helix-length-dependent scaling at maxlength.
Default: 2.0
-ldsrbb_minlength <Integer>
Helix-length-dependent scaling minlength.
Default: 4
-ldsrbb_maxlength <Integer>
Helix-length-dependent scaling maxlength.
Default: 17
-nmer_ref_energies <String>
nmer ref energies database filename
-nmer_ref_energies_list <String>
list of nmer ref energies database filenames
-nmer_pssm <String>
nmer pssm database filename
-nmer_pssm_list <String>
list of nmer pssm database filenames
-nmer_pssm_scorecut <Real>
nmer pssm scorecut gate for ignoring lowscore nmers
Default: 0.0
-nmer_svm <String>
nmer svm filename (libsvm)
-nmer_svm_list <String>
list of nmer svm filenames (libsvm)
-nmer_svm_scorecut <Real>
nmer svm scorecut gate for ignoring lowscore nmers
Default: 0.0
-nmer_svm_aa_matrix <String>
nmer svm sequence encoding matrix filename
-nmer_svm_term_length <Integer>
how many up/dnstream res to avg and incl in svm sequence encoding
Default: 3
-nmer_svm_pssm_feat <Boolean>
add pssm features to svm encoding?
Default: true
-nmer_ref_seq_length <Integer>
length of nmers in nmer_ref score
Default: 9
-just_calc_rmsd <Boolean>
In rna_score, just calculate rmsd – do not replace score.
Default: false
-saxs <Boolean>
saxs option group
-min_score <Real>
minimum value of saxs score; the parameter is used to flatten the energy funnel around its minimum
Default: -5
-custom_ff <String>
Name of config file providing extra from factors
Default: ""
-print_i_calc <String>
File to optionally write scaled computed spectra
Default: ""
-ref_fa_spectrum <File>
reads reference full-atom spectrum from a file
-ref_cen_spectrum <File>
reads reference centroid spectrum from a file
-ref_spectrum <File>
reads reference spectrum from a file
-ref_pddf <File>
reads reference pairwise distance distribution function
-d_min <Real>
minimum value of distance used in PDDF score evaluation (in [A])
Default: 5.0
-d_max <Real>
maximum value of distance used in PDDF score evaluation (in [A])
Default: 100.0
-d_step <Real>
step of distance used in PDDF score evaluation (in [A])
Default: 0.1
-q_min <Real>
minimum value of q used in spectra calculations (in [A^-1])
Default: 0.01
-q_max <Real>
maximum value of q used in spectra calculations (in [A^-1])
Default: 0.25
-q_step <Real>
step of q used in spectra calculations (in [A^-1])
Default: 0.01
-fit_pddf_area <Boolean>
PDDF curve for a scored pose will be normalized to match the area under the reference PDDF curve
Default: false
-packing <Boolean>
Packing option group
-repack_only <Boolean>
Disable design at all positions
Default: false
-prevent_repacking <Boolean>
Disable repacking (or design) at all positions
Default: false
-cenrot_cutoff <Real>
Cutoff to generate centroid rotamers
Default: 0.16
-ignore_ligand_chi <Boolean>
Disable param file chi-angle based rotamer generation in SingleLigandRotamerLibrary
Default: false
-ndruns <Integer>
Number of fixbb packing iterations. Each time packing occurs, it will pack this many times and return only the best result. Implemented at level of PackRotamersMover.
Range: 1-
Default: 1
-soft_rep_design <Boolean>
Use larger LJ radii for softer potential
-use_electrostatic_repulsion <Boolean>
Use electrostatic repulsion
-dump_rotamer_sets <Boolean>
Output NMR-style PDB's with the rotamer sets used during packing
-dunbrack_prob_buried <Real>
fraction of possible dunbrack rotamers to include in each single residue rotamer set, for 'buried' residues
Range: 0-1
Default: 0.98
-dunbrack_prob_nonburied <Real>
fraction of possible dunbrack rotamers to include in each single residue rotamer set, for 'nonburied' residues
Range: 0-1
Default: 0.95
-no_optH <Boolean>
Do not optimize hydrogen placement at the time of a PDB load
Default: true
-optH_MCA <Boolean>
If running optH, use the Multi-Cool Annealer (more consistent, but slower)
Default: false
-pack_missing_sidechains <Boolean>
Run packer to fix residues with missing sidechain density at PDB load
Default: true
-preserve_c_beta <Boolean>
Preserve c-beta positions during rotamer construction
-flip_HNQ <Boolean>
Consider flipping HIS, ASN, and GLN during hydrogen placement optimization
-fix_his_tautomer <IntegerVector>
seqpos numbers of his residus whose tautomer should be fixed during repacking
Default: []
-print_pymol_selection <Boolean>
include pymol-style selections when printing a PackerTask
Default: false
-extrachi_cutoff <Integer>
number of neighbors a residue must have before extra rotamers are used. default: 18
Default: 18
-resfile <FileVector>
resfile filename(s). Most protocols use only the first and will ignore the rest; it does not track against -s or -l automatically.
Default: ['"resfile"']
-outeriterations_scaling <Real>
Multiplier for number of outer iterations
Default: 1.0
-inneriterations_scaling <Real>
Multiplier for number of inner iterations
Default: 1.0
-adducts <StringVector>
Gives list of adduct names to generate for residue definitions. Each adduct name may be followed by an optional integer, which gives a maximum number of adducts of that type which will be generated.
-use_input_sc <Boolean>
Use rotamers from input structure in packing By default, input sidechain coords are NOT included in rotamer set but are discarded before the initial pack; with this flag, the the input rotamers will NOT be discarded. Note that once the starting rotamers are replaced by any mechanism, they are no longer included in the rotamer set (rotamers included by coordinates)
-unboundrot <FileVector>
Read 'native' rotamers from supplied PDB(s). Unlike -use_input_sc, these rotamers will not be lost during repacks. This option requires specific support from the protocol; it is NOT built in to PackerTask.initialize_from_command_line()
-max_rotbump_energy <Real>
discard rotamers with poor interactions with the background using the specified cutoff. Values must be in the range of 0 to 5.0.
Default: 5.0
-lazy_ig <Boolean>
Force the packer to always allocate pair energy storage but procrastinate energy caclulation until each RPE is needed; each RPE is computed at most once. Memory use is quadratic in rotamers per residue. The InteractionGraphFactory will prefer the linear-memory interaction graph to the Lazy Interaction graph, so specifying both linmem_ig and lazy_ig results in the use of the linear-memory interaction graph. The Surface-series IGs (surface weight in scorefunction is nonzero) also overrides this IG.
Default: false
-double_lazy_ig <Boolean>
Force the packer to always procrastinate allocation AND energy caclulation until each RPE is needed; each RPE is computed at most once. The InteractionGraphFactory will prefer the linear-memory interaction graph to the DoubleLazy Interaction graph, so specifying both linmem_ig and lazy_ig results in the use of the linear-memory interaction graph. The Surface-series IGs (surface weight in scorefunction is nonzero) also overrides this IG.
Default: false
-linmem_ig <Integer>
Force the packer to use the linear memory interaction graph; each RPE may be computed more than once, but recently-computed RPEs are reused. The integer parameter specifies the number of recent rotamers to store RPEs for. 10 is the recommended size. Memory use scales linearly with the number of rotamers at about 200 bytes per rotamer per recent rotamers to store RPEs for (~4 KB per rotamer by default)
Default: 10
-multi_cool_annealer <Integer>
Alternate annealer for packing. Runs multiple quence cycles in a first cooling stage, and tracks the N best network states it observes. It then runs low-temperature rotamer substitutions with repeated quenching starting from each of these N best network states. 10 is recommended.
-minpack_temp_schedule <RealVector>
Alternate annealing schedule for min_pack.
-minpack_inner_iteration_scale <Integer>
The number of inner iterations per rotamer to run at each temperature in min pack.
-minpack_disable_bumpcheck <Boolean>
Disable bump check in min pack (i.e. include rotamers that collide with the background.
-ex1 <Boolean>
use extra chi1 sub-rotamers for all residues that pass the extrachi_cutoff
-level <Integer>
use extra chi1 sub-rotamers for all residues that pass the extrachi_cutoff The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-operate <Boolean>
apply special operations (see RotamerOperation class) on ex1 rotamers
-ex2 <Boolean>
use extra chi2 sub-rotamers for all residues that pass the extrachi_cutoff
-level <Integer>
use extra chi2 sub-rotamers for all residues that pass the extrachi_cutoff The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-operate <Boolean>
apply special operations (see RotamerOperation class) on ex2 rotamers
-ex3 <Boolean>
use extra chi1 sub-rotamers for all residues that pass the extrachi_cutoff
-level <Integer>
use extra chi3 sub-rotamers for all residues that pass the extrachi_cutoff The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-operate <Boolean>
apply special operations (see RotamerOperation class) on ex3 rotamers
-ex4 <Boolean>
use extra chi1 sub-rotamers for all residues that pass the extrachi_cutoff
-level <Integer>
use extra chi4 sub-rotamers for all residues that pass the extrachi_cutoff The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-operate <Boolean>
apply special operations (see RotamerOperation class) on ex4 rotamers
-ex1aro <Boolean>
use extra chi1 sub-rotamers for aromatic residues that pass the extrachi_cutoff
-level <Integer>
use extra chi1 sub-rotamers for all residues that pass the extrachi_cutoff The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-ex2aro <Boolean>
use extra chi1 sub-rotamers for aromatic residues that pass the extrachi_cutoff
-level <Integer>
use extra chi2 sub-rotamers for all residues that pass the extrachi_cutoff The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-ex1aro_exposed <Boolean>
use extra chi1 sub-rotamers for all aromatic residues
-level <Integer>
use extra chi1 sub-rotamers for all aromatic residues The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-ex2aro_exposed <Boolean>
use extra chi2 sub-rotamers for all aromatic residues
-level <Integer>
use extra chi2 sub-rotamers for all aromatic residues The integers that follow the ex flags specify the pattern for chi dihedral angle sampling There are currently 8 options; they all include the original chi dihedral angle. NO_EXTRA_CHI_SAMPLES 0 original dihedral only; same as using no flag at all EX_ONE_STDDEV 1 Default +/- one standard deviation (sd); 3 samples EX_ONE_HALF_STEP_STDDEV 2 +/- 0.5 sd; 3 samples EX_TWO_FULL_STEP_STDDEVS 3 +/- 1 & 2 sd; 5 samples EX_TWO_HALF_STEP_STDDEVS 4 +/- 0.5 & 1 sd; 5 samples EX_FOUR_HALF_STEP_STDDEVS 5 +/- 0.5, 1, 1.5 & 2 sd; 9 samples EX_THREE_THIRD_STEP_STDDEVS 6 +/- 0.33, 0.67, 1 sd; 7 samples EX_SIX_QUARTER_STEP_STDDEVS 7 +/- 0.25, 0.5, 0.75, 1, 1.25 & 1.5 sd; 13 samples
Default: 1
-exdna <Boolean>
use extra dna rotamers
-level <Integer>
extra dna rotamer sample level – rotbuilder converts from 0-7 to number
Default: 1
-archive <Boolean>
archive option group
-reread_all_structures <Boolean>
ignore pool file... reread from batches
Default: false
-completion_notify_frequency <Integer>
tell Archive every X completed decoys
Default: 100
-chemical <Boolean>
chemical option group
-exclude_patches <StringVector>
Names of the residue-type-set patches which should not be applied; if you know which patches you do not need for a particular run, this flag can reduce your memory use
-include_patches <StringVector>
Names of the residue-type-set patches which should be applied even if excluded/commented out in patches.txt; useful for testing non-default patches
-enlarge_H_lj <Boolean>
Use larger LJ_WDEPTH for Hs to avoid RNA clashes
Default: false
-add_atom_type_set_parameters <StringVector>
Additional AtomTypeSet extra-parameter files that should be read; format is a sequence of paired strings: <atom-type-set-tag1> <filename1> <atom-type-set-tag2> <filename2> ...
-set_atom_properties <StringVector>
Modify atom properties (the ones in <atom-set>/atom_properties.txt) from the command line. Happens at time of AtomTypeSet creation inside ChemicalManager.cc. Format is: -chemical:set_atom_properties <atom-set1>:<atom_name1>:<param1>:<setting1> <atom-set2>:<atom2>:<param2>:<setting2> ... For example: '-chemical:set_atom_properties fa_standard:OOC:LK_DGFREE:-5 fa_standard:ONH2:LJ_RADIUS:0.5'
-patch_selectors <StringVector>
allow patch files that have CMDLINE_SELECTOR tags can be switched on with this option
Default: []
-override_rsd_type_limit <Boolean>
over-ride cap on number of residue types.
Default: false
-constraints <Boolean>
constraints option group
-exit_on_bad_read <Boolean>
exit if error is encountered reading constraints
Default: false
-cst_file <StringVector>
constraints filename(s) for centoroid. When multiple files are given a random one will be picked.
-cst_weight <Real>
No description
Default: 1.0
-max_cst_dist <Real>
No description
Default: 12.0
-cst_fa_file <StringVector>
constraints filename(s) for fullatom. When multiple files are given a random one will be picked.
-cst_fa_weight <Real>
No description
Default: 1.0
-normalize_mixture_func <Boolean>
No description
Default: false
-penalize_mixture_func <Boolean>
No description
Default: true
-forest_file <File>
file with constraintforest
Default: ""
-compute_total_dist_cst <Boolean>
only relevant for debug: atom_pair_constraints during abinito depends on seq_sep, this computes also the score without regarding seq_sep
Default: false
-cull_with_native <Integer>
if option is set all constraints that violate the native structure with more than X are thrown out!
Default: 1
-dump_cst_set <File>
dump the cstset_ to file
Default: ""
-evaluate_max_seq_sep <IntegerVector>
evaluate constraints to this seq-sep [vector]
Default: 0
-named <Boolean>
enable named constraints to avoid problems with changing residue-types e.g., cutpoint-variants
Default: false
-no_cst_in_relax <Boolean>
remove constraints for relax
Default: false
-no_linearize_bounded <Boolean>
dont switch to linearized in BOUNDED func
Default: false
-pocket_constraint_weight <Real>
Weight of the Pocket Constraint
Default: 0
-pocket_zero_derivatives <Boolean>
Return zero for PocketConstaint derivatives
Default: false
-viol <Boolean>
show violations
Default: false
-viol_level <Integer>
how much detail for violation output
Default: 1
-viol_type <String>
work only on these types of constraints
Default: ""
-sog_cst_param <Real>
weight parameter for SOGFunc constraints
Default: 0.0
-sog_upper_bound <Real>
Upper cutoff for SOGFunc constraints
Default: 10.0
-epr_distance <Boolean>
use epr distance potential
Default: false
-combine <Integer>
combine constraints randomly into OR connected groups (Ambiguous). N->1
Default: 1
-combine_exclude_region <File>
core-defintion file do not combine constraints that are core-core
-skip_redundant <Boolean>
skip redundant constraints
Default: false
-skip_redundant_width <Integer>
radius of influence for redundant constraints
Default: 2
-corrections <Boolean>
corrections option group
-beta <Boolean>
use beta score function
Default: false
-correct <Boolean>
turn on default corrections:-correctionschemical:icoor_05_2009-correctionsscore:p_aa_pp scoring/score_functions/P_AA_pp/P_AA_pp_08.2009-correctionsscore:p_aa_pp_nogridshift-correctionsscore:p_aa_pp_nogridshift-correctionsscore:rama_not_squared-correctionsscore:rama_map scoring/score_functions/rama/Rama.10.2009.yfsong.dat-scoring::hbond_params helix_hb_06_2009-correctionsscore:hbond_fade 1.9 2.3 2.3 2.6 0.3 0.7 0.0 0.05-correctionsscore:ch_o_bond_potential scoring/score_functions/carbon_hbond/ch_o_bond_potential_near_min_yf.dat
Default: false
-hbond_sp2_correction <Boolean>
turn on the hbond Sp2 correction with a single flag use with sp2_correction.wts. Note, these weight sets are chosen automatically by default. -score::hb_sp2_chipen -hb_sp2_BAH180_rise 0.75 -hb_sp2_outer_width 0.357 -hb_fade_energy -hbond_measure_sp3acc_BAH_from_hvy -lj_hbond_hdis 1.75 -lj_hbond_OH_donor_dis 2.6 -hbond_params sp2_elec_params -expand_st_chi2sampling -smooth_fa_elec -elec_min_dis 1.6 -elec_r_option false -chemical::set_atom_properties fa_standard:ONH2:LK_DGFREE:-5.85 fa_standard:NH2O:LK_DGFREE:-7.8 fa_standard:Narg:LK_DGFREE:-10.0 fa_standard:OH:LK_DGFREE:-6.70
-facts_default <Boolean>
turn on default options for FACTS use with scorefacts.wts. Incompatible with hbond_sp2_correction option. -correct -lj_hbond_hdis 2.3 -lj_hbond_OH_donor_dis 3.4 -use_bicubic_interpolation -hbond_params sp2_elec_params -hb_sp2_chipen -hbond_measure_sp3acc_BAH_from_hby -facts_GBpair_cut 10.0 -facts_min_dis 1.5 -facts_dshift 1.4 -facts_die 1.0 -facts_kappa 12.0 -facts_asp_patch 3 -facts_intrares_scale 0.4 -facts_elec_sh_exponent 1.8
Default: false
-score <Boolean>
score option group
-bbdep_omega <Boolean>
Enable phi-psi dependent omega
-bbdep_bond_params <Boolean>
Enable phi-psi dependent bondlengths and bondangles
-bbdep_bond_devs <Boolean>
Enable phi-psi dependent deviations for bondlengths and bondangles
-no_his_his_pairE <Boolean>
Set pair term for His-His to zero
-no_his_DE_pairE <Boolean>
Set pair term for His-Glu and His-Asp to zero
-p_aa_pp <String>
Name of scoring/score_functions/P_AA_pp/P_AA_PP potential file (search in the local directory first, then look in the database)
Default: "scoring/score_functions/P_AA_pp/P_AA_pp"
-p_aa_pp_nogridshift <Boolean>
the format of p_aa_pp changed from using i*10+5 (5, 15, etc) to i*10 (0,10,etc.) as grid points
-rama_not_squared <Boolean>
Rama potential calculated as input for both rama and rama2b. By default, the potential is square for (ram a+entropy) > 1.0
-rama_map <File>
Ramachandran file used by rama
Default: "scoring/score_functions/rama/Rama_smooth_dyn.dat_ss_6.4"
-cenrot <Boolean>
Use the Centroid Rotamer Model.
Default: false
-dun10 <Boolean>
Use the 2010 Dunbrack library instead of either the the 2002 library.
Default: true
-dun10_dir <String>
Name of dun10 dir
Default: "rotamer/ExtendedOpt1-5"
-dun02_file <String>
Name of dun02 input file
Default: "rotamer/bbdep02.May.sortlib"
-ch_o_bond_potential <String>
Name of ch_o_bond potential file (search in the local directory first, then look in the database)
Default: "scoring/score_functions/carbon_hbond/ch_o_bond_potential.dat"
-lj_hbond_hdis <Real>
Lennard Jones sigma value for hatms, classically it's been at 1.95 but the average A-H distance for hydrogen bonding is 1.75 from crystal structures. (momeara)
Default: 1.75
-lj_hbond_OH_donor_dis <Real>
Lennard Jones sigma value for O in OH donor groups. Classically it has been 3.0 but the average distances from crystal structurs is 2.6 (momeara)
Default: 2.6
-score12prime <Boolean>
Restore to score funciton parameters to score12 parameters and have getScoreFuntion return with score12prime.wts. The score12prime.wts differs from standard.wts + score12.wts_patch, in that the reference energies have been optimized with optE for sequence profile recovery
Default: false
-talaris2014 <Boolean>
Use the talaris2014.wts weights set wherever get_score_function is invoked; the talaris2014 weight set downweights hydrogen bond strength by twenty percent relative to the talaris2013 weights set. Reference energies have been re-fit.
Default: false
-hbond_energy_shift <Real>
The shift upwards (through addition) of the well depth for the hydrogen bond polynomials; this shift is applied before the weights are applied.
Default: 0.0
-hb_sp2_BAH180_rise <Real>
The rise from -0.5 for the BAH=180 value for the additive chi/BAH sp2 potential
Default: 0.75
-hb_sp2_outer_width <Real>
The width between the peak when CHI=0 and BAH=120 to when the BAH is at a maximum (Units: pi * radians. E.g. 1/3 means the turn off hbonding when BAH < 60, larger values mean a wider potential). Use 0.357 in conjunction with the hb_energy_fade flag.
Default: 0.357
-hb_sp2_chipen <Boolean>
Experimental term for hydrogen bonds to sp2 acceptors: penalizes out-of-plane geometry by 67%
Default: true
-hbond_measure_sp3acc_BAH_from_hvy <Boolean>
If true, then the BAH angle for sp3 (aka hydroxyl) acceptors is measured donor-hydrogen–acceptor-heavyatom–heavyatom-base instead of donor-hydrogen–accptor-heavyatom–hydroxyl-hydrogen
Default: true
-hb_fade_energy <Boolean>
Rather than having a strict cutoff of hbond definition at 0, fade the energy smoothly in the range [-0.1, 0.1]. This is necessary to prevent a discontinuity in the derivative when E=0 that arise because of the additive form of the hbond function.
Default: true
-use_bicubic_interpolation <Boolean>
Instead of using bilinear interpolation to evaluate the Ramachandran, P_AA_pp and Dunbrack potentials, use bicubic interpolation. Avoids pile-ups at the grid boundaries where discontinuities in the derivatives frustrate the minimizer
Default: true
-dun_normsd <Boolean>
Use height-normalized guassian distributions to model p(chi|phi,psi) instead of height-unnormalized gaussians
Default: false
-dun_entropy_correction <Boolean>
Add Shanon entropy correction to rotamer energy: E = -logP + S
Default: false
-chemical <Boolean>
chemical option group
-icoor_05_2009 <Boolean>
New set of idealized coordinates for full atom, 05-2009
-parse_charge <Boolean>
Use PARSE charge set.
-expand_st_chi2sampling <Boolean>
Ugly temporary hack. Expand the chi2 sampling for serine and threonine in the fa_standard residue type set so that samples are taken every 20 degrees (instead of every 60 degrees. This will soon be changed in the SER and THR params files themselves. This flag can be used with any residue type set (including the pre-talaris fa_standard version, and with the fa_standard_05.2009_icoor version) but is unncessary for the talaris2013 version (currently named fa_standard) as the expanded SER and THR sampling is already encoded in .params files for these two residues
Default: false
-evaluation <Boolean>
evaluation option group
-rmsd_target <FileVector>
[vector] determine rmsd against this/these structure(s)
-rmsd_column <StringVector>
[vector] use xxx as column name: rms_xxx
-rmsd_select <FileVector>
[vector] a bunch of loop files which makes rmsds with tags: rms_XXX, where XXX is basename of file
-align_rmsd_target <FileVector>
[vector] determine rmsd against this/these structure(s) using simple sequence alignment
-structural_similarity <FileVector>
[vector] measure average similarity against these structures (option specifies a silent-file)
-contact_map <Boolean>
Calculate contact map similarity using the given native
-jscore_evaluator <StringVector>
Calculate scores using the given score function weights files and, residue type set names (e.g score12 fa_standard score3 centroid)
-align_rmsd_column <StringVector>
[vector] use xxx as column name for align_rmsd_target: rms_xxx
-align_rmsd_fns <FileVector>
[vector] of sequence alignments used for align_rmsd files
-align_rmsd_format <String>
format for sequence alignment between structures used in evaluation
Default: "grishin"
-predicted_burial_fn <String>
file for burial predictions
Default: ""
-pool <File>
find closest matching structure in this pool and report tag and rmsd
-rmsd <FileVector>
[vector/pairs] tripletts: rmsd_target (or NATIVE / IRMS) col_name selection_file (or FULL)
-chirmsd <FileVector>
[vector/tripletts]: rmsd_target (or NATIVE / IRMS ) col_name selection_file ( or FULL)
-gdtmm <Boolean>
for each rmsd evaluator also a gdtmm evaluator is created
Default: false
-gdttm <Boolean>
for each rmsd evaluator also a gdttm evaluator is created
Default: false
-score_with_rmsd <Boolean>
score the pose on the same subset of atoms as in the rmsd poses
-constraints <FileVector>
[vector] evaluate against these constraint sets
-constraints_column <FileVector>
[vector] use xxx as column name: cst_xxx
-combined_constraints <FileVector>
[vector] use xxx as cst-file but combine constraints before applying
-combined_constraints_column <FileVector>
[vector] use xxx as cst-file but combine constraints before applying
-combine_statistics <Integer>
repeat constraint evaluation X times to get statistics of constraint combination
Default: 10
-chemical_shifts <StringVector>
compute chemical shift score with SPARTA+ use tuples: talos_file [cs]_column_name (ATTENTION uses filesystem)
-sparta_dir <String>
[optional] point to an external resource for the sparta directory (instead of minirosetta_database)
Default: "SPARTA+"
-cam_shifts <StringVector>
compute chemical shift score with Camshift talos_file [cs]_column_name (ATTENTION uses filesystem)
-pales <StringVector>
compute Residual Dipolar Couplings using the PALES program (ATTENTION uses filesystem)
-extra_score <FileVector>
[vector] provide .wts files to generate extra columns
-extra_score_patch <FileVector>
[vector] provide .patch files, set NOPATCH for columns that are not patched
-extra_score_column <StringVector>
[vector] use xxx as column name: score_xxx
-extra_score_select <FileVector>
[vector] /rigid/ files for selection, use SELECT_ALL as placeholder
-rdc_target <FileVector>
[vector] as rmsd_target/column provide PDB wih missing density to compute RDC score on selected residues
-symmetric_rmsd <Boolean>
calculate the rmsd symmetrically by checking all chain orderings
-rdc_column <StringVector>
[vector] column names for rdc_select
-rdc <StringVector>
[vector] rdc-files and column names for RDC calculation
-built_in_rdc <String>
evaluate rdc from -in:file:rdc with standard score function and store under column xxx
-jump_nr <Boolean>
adds the JumpNrEvaluator for the nrjumps column
Default: false
-score_exclude_res <IntegerVector>
Calculates a select_score column based on all residues not excluded by the command line vector
-score_sscore_short_helix <Integer>
defines the maximum length of a helix that is not scored if it terminates a loop
Default: 5
-score_sscore_maxloop <Integer>
defines the maximum length of a loop that is still considered for the sscore - score
Default: 3
-window_size <Integer>
Window size for local RMSD calculations in windowed_rmsd app
Default: 5
-I_sc <String>
score function name used to calculate I_sc
Default: "score12"
-Irms <Boolean>
will compute the docking interface rmsd
Default: false
-Ca_Irms <Boolean>
will compute the docking Ca-atom interface rmsd
Default: false
-Fnat <Boolean>
will compute the docking recovered fraction of native contacts
Default: false
-Lrmsd <Boolean>
will compute the docking ligand rmsd
Default: false
-Fnonnat <Boolean>
will compute the fraction of non-native contacts for docking
Default: false
-DockMetrics <Boolean>
will compute all docking metrics (I_sc/Irms/Fnat/Lrmsd for now) for replica docking
Default: false
-filters <Boolean>
filters option group
-disable_all_filters <Boolean>
turn off all centroid filters: RG, CO, and Sheet
Default: false
-disable_rg_filter <Boolean>
turn off RG filter
Default: false
-disable_co_filter <Boolean>
turn off contact order filter
Default: false
-disable_sheet_filter <Boolean>
turn off sheet filter
Default: false
-set_pddf_filter <Real>
Turns on PDDF filter with a given score cutoff
Default: 5.0
-set_saxs_filter <Real>
Turns on SAXS energy filter with a given score cutoff
Default: -3
-gpu <Boolean>
Enable/Disable GPU support
Default: true
-device <Integer>
GPU device to use
Default: 1
-threads <Integer>
Max GPU threads to use
Default: 2048
-jumps <Boolean>
jumps option group
-evaluate <Boolean>
evaluate N-CA-C gemoetry for all jumps in the fold-tree
Default: false
-extra_frags_for_ss <File>
use ss-def from this fragset
Default: ""
-fix_chainbreak <Boolean>
minimize to fix ccd in re-runs
Default: false
-fix_jumps <File>
read jump_file
Default: ""
-jump_lib <File>
read jump_library_file for automatic jumps
Default: ""
-loop_definition_from_file <File>
use ss-def from this file
Default: ""
-no_chainbreak_in_relax <Boolean>
dont penalize chainbreak in relax
Default: false
-pairing_file <File>
file with pairings
Default: ""
-random_sheets <IntegerVector>
random sheet topology–> replaces -sheet1 -sheet2 ... select randomly up to N sheets with up to -sheet_i pairgins for sheet i
Default: 1
-residue_pair_jump_file <File>
a file to define residue pair jump
Default: ""
-sheets <IntegerVector>
sheet topology–> replaces -sheet1 -sheet2 ... -sheetN
Default: 1
-topology_file <File>
read a file with topology info ( PairingStats )
Default: ""
-bb_moves <Boolean>
Apply bb_moves ( wobble, small, shear) during stage3 and stage 4.
Default: false
-no_wobble <Boolean>
Don t apply the useless wobble during stage3 and stage 4.
Default: false
-no_shear <Boolean>
Don t apply the useless shear during stage3 and stage 4.
Default: false
-no_sample_ss_jumps <Boolean>
sample jump-frags during folding
Default: false
-invrate_jump_move <Integer>
give 5 here to have 5 torsion moves for each jump move
Default: 10
-chainbreak_weight_stage1 <Real>
the weight on chainbreaks
Default: 1.0
-chainbreak_weight_stage2 <Real>
the weight on chainbreaks
Default: 1.0
-chainbreak_weight_stage3 <Real>
the weight on chainbreaks
Default: 1.0
-chainbreak_weight_stage4 <Real>
the weight on chainbreaks
Default: 1.0
-ramp_chainbreaks <Boolean>
ramp up the chainbreak weight stage1-0, stage2 0.25, stage3 alternating 0.5..2.5, stage4 2.5..4
Default: true
-increase_chainbreak <Real>
multiply ramped chainbreak weight by this amount
Default: 1.0
-overlap_chainbreak <Boolean>
use the overlap chainbrak term in stage4
Default: false
-sep_switch_accelerate <Real>
constraints and chainbreak depend on in-chain-separation. Accelerate their enforcement 1+num_cuts()*<this_factor>
Default: 0.4
-dump_frags <Boolean>
dump jump_fragments
Default: false
-njumps <Integer>
number_of_jumps to select from library for each trajectory (membrane mode)
Default: 1
-max_strand_gap_allowed <Integer>
merge strands if they less than X residues but same register
Default: 2
-contact_score <Real>
the strand-weight will have a weight * contact_order component
Default: 0.0
-filter_templates <Boolean>
filter hybridization protocol templates
Default: false
-loops <Boolean>
loop modeling option group
Default: true
-cen_weights <String>
ScoreFunction weights file for centroid phase of loop-modeling
Default: "cen_std"
-cen_patch <String>
ScoreFunction patch for for centroid phase of loop-modeling
Default: "score4L"
-input_pdb <File>
template pdb file
Default: "input_pdb"
-loop_file <StringVector>
Loop definition file(s). When multiple files are given a random one will be picked each time when this parameter is requested.
-extended_loop_file <File>
loop definition file for loops to be extended (used in abrelax)
Default: "loop_file"
-mm_loop_file <File>
loop definition file
Default: "loop_file"
-fix_natsc <Boolean>
fix sidechains in template region in loop modeling
Default: false
-refine_only <Boolean>
perform full atom refinement only on loops
Default: false
-fast <Boolean>
reduce number of simulation cycles in loop modeling
Default: false
-vall_file <File>
vall database file
Default: "vall_file"
-frag_sizes <IntegerVector>
lengths of fragments to be used in loop modeling
Default: ['9', '3', '1']
-frag_files <FileVector>
fragment libraries files
Default: ['"frag9"', '"frag3"', '"frag1"']
-output_pdb <File>
output model pdb file
Default: "output.pdb"
-debug <Boolean>
No description
Default: false
-build_initial <Boolean>
Precede loop-modeling with an initial round of just removing the missing densities and building simple loops
Default: false
-extended <Boolean>
Force extended on loops, independent of loop input file
Default: false
-remove_extended_loops <Boolean>
Before building any loops, remove all loops marked as extended
Default: false
-idealize_after_loop_close <Boolean>
Run structure through idealizer after loop_closing
Default: true
-idealize_before_loop_close <Boolean>
Run structure through idealizer before loop_closing
Default: true
-select_best_loop_from <Integer>
Keep building loops until N and choose best (by score)
Default: 1
-build_attempts <Integer>
Build attempts per growth attempt
Default: 3
-grow_attempts <Integer>
Total loop growth attempts
Default: 7
-random_grow_loops_by <Real>
Randomly grow loops by up to this number of residues on either side.
Default: 0.0
-accept_aborted_loops <Boolean>
accept aborted loops
Default: false
-strict_loops <Boolean>
Do not allow growing of loops
Default: false
-superimpose_native <Boolean>
Superimpose the native over the core before calculating looprms
Default: false
-build_specific_loops <IntegerVector>
Numbers of the loops to be built
-random_order <Boolean>
build in random order
Default: true
-build_all_loops <Boolean>
build all loops(no skip)
Default: false
-fa_closure_protocol <Boolean>
Abrelax uses FASlidingWindowLoopClosure...
Default: false
-combine_rate <Real>
Combine successive loops at this rate
Default: 0.0
-remodel <String>

Default: "no"
-intermedrelax <String>

Default: "no"
-refine <String>
method for performing full-atom refinement on loops
Default: "no"
-relax <String>

Default: "no"
-final_clean_fastrelax <Boolean>
Add a final fastrelax without constraints
Default: false
-relax_with_foldtree <Boolean>
keep foldtree during relax
Default: false
-constrain_rigid_segments <Real>
Use Coordinate constraints on the non-loop regions
Default: 0.0
-loopscores <String>
Calculate loopscores individually
-timer <Boolean>
Output time spent in seconds for each loop modeling job
Default: false
-vicinity_sampling <Boolean>
only sample within a certain region of the current torsion values
Default: false
-vicinity_degree <Real>
number of degrees to sample within current torsion values for vicinity sampling
Default: 1.0
-neighbor_dist <Real>
CB distance cutoff for repacking, rotamer trails, and side-chain minimization during loop modeling. NOTE: values over 10.0 are effectively reduced to 10.0
Default: 10.0
-kic_max_seglen <Integer>
maximum size of residue segments used in kinematic closure calculations
Default: 12
-kic_recover_last <Boolean>
If true, do not recover lowest scoring pose after each outer cycle and at end of protocol in kic remodel and refine
Default: false
-kic_min_after_repack <Boolean>
Should the kinematic closure refine protocol minimize after repacking steps
Default: true
-optimize_only_kic_region_sidechains_after_move <Boolean>
Should we perform rotamer trials and minimization after every KIC move but only within the loops:neighbor_dist of the residues in the moved KIC segment. Useful to speed up when using very large loop definitions (like when whole chains are used for ensemble generation).
Default: false
-max_kic_build_attempts <Integer>
Number of attempts at initial kinematic closure loop building
Default: 10000
-remodel_kic_attempts <Integer>
Number of kic attempts per inner cycle during perturb_kic protocol
Default: 300
-max_kic_perturber_samples <Integer>
Maximum number of kinematic perturber samples
Default: 2000
-nonpivot_torsion_sampling <Boolean>
enables sampling of non-pivot residue torsions when the kinematic loop closure segment length is > 3
Default: true
-fix_ca_bond_angles <Boolean>
Freezes N-CA-C bond angles in KIC loop sampling
Default: false
-kic_use_linear_chainbreak <Boolean>
Use linear_chainbreak instead of (harmonic) chainbreak in KIC loop sampling
Default: false
-sample_omega_at_pre_prolines <Boolean>
Sample omega in KIC loop sampling
Default: false
-allow_omega_move <Boolean>
Allow loop omega to minimize during loop modeling
Default: false
-kic_with_cartmin <Boolean>
Use cartesian minimization in KIC loop modeling
Default: false
-allow_takeoff_torsion_move <Boolean>
Allow takeoff phi/psi to move during loop modeling
Default: false
-extend_length <Integer>
Number of alanine residues to append after cutpoint in loopextend app
Range: 0-
Default: 0
-outer_cycles <Integer>
outer cycles in fullatom loop refinement
Range: 1-
Default: 5
-max_inner_cycles <Integer>
maxium number of inner cycles in fullatom loop refinement
Range: 1-
Default: 1
-repack_period <Integer>
repack period during fullatom loop refinement
Range: 1-
Default: 20
-remodel_init_temp <Real>
Initial temperature for loop rebuiding. Currently only supported in kinematic (KIC) mode
Default: 2.0
-remodel_final_temp <Real>
Final temperature for loop rebuilding. Currently only supported in kinematic (KIC) mode
Default: 1.0
-refine_init_temp <Real>
Initial temperature for loop refinement. Currently only supported in kinematic (KIC) mode
Default: 1.5
-refine_final_temp <Real>
Final temperature for loop refinement. Currently only supported in kinematic (KIC) mode
Default: 0.5
-gapspan <Integer>
when automatically identifying loop regions, this is the maximum gap length for a single loop
Range: 1-
Default: 6
-spread <Integer>
when automatically identifying loop regions, this is the number of neighboring residues by which to extend out loop regions
Range: 1-
Default: 2
-kinematic_wrapper_cycles <Integer>
maximum number of KinematicMover apply() tries per KinematicWrapper apply()
Default: 20
-kic_num_rotamer_trials <Integer>
number of RotamerTrial iterations in each KIC cycle – default is 1
Default: 1
-kic_omega_sampling <Boolean>
Perform sampling of omega angles around 179.6 for trans, and including 0 for pre-prolines – default false, for legacy reasons
Default: false
-kic_bump_overlap_factor <Real>
allow some atomic overlap in initial loop closures (should be remediated in subsequent repacking and minimization)
Default: 0.36
-restrict_kic_sampling_to_torsion_string <String>
restrict kinematic loop closure sampling to the phi/psi angles specified in the torsion string
Default: ""
-derive_torsion_string_from_native_pose <Boolean>
apply torsion-restricted sampling, and derive the torsion string from the native [or, if not provided, starting] structure
Default: false
-always_remodel_full_loop <Boolean>
always remodel the full loop segment (i.e. the outer pivots are always loop start & end) – currently this only applies to the perturb stage – EXPERIMENTAL
Default: false
-taboo_sampling <Boolean>
enhance diversity in KIC sampling by pre-generating different torsion bins and sampling within those – this flag activates Taboo sampling in the perturb stage
Default: false
-taboo_in_fa <Boolean>
enhance diversity in KIC sampling by pre-generating different torsion bins and sampling within those – this flag activates Taboo sampling in the first half of the full-atom stage; use in combination with -loops:taboo_sampling or -kic_leave_centroid_after_initial_closure
Default: false
-ramp_fa_rep <Boolean>
ramp the weight of fa_rep over outer cycles in refinement
Default: false
-ramp_rama <Boolean>
ramp the weight of rama over outer cycles in refinement
Default: false
-kic_rama2b <Boolean>
use neighbor-dependent Ramachandran distributions in random torsion angle sampling
Default: false
-kic_leave_centroid_after_initial_closure <Boolean>
only use centroid mode for initial loop closure – all further loop closures will be performed in full-atom
Default: false
-legacy_kic <Boolean>
always select the start pivot first and then the end pivot – biases towards sampling the C-terminal part of the loop more (false by default)
Default: false
-alternative_closure_protocol <Boolean>
use WidthFirstSliding...
Default: false
-chainbreak_max_accept <Real>
accept all loops that have a lower cumulative chainbreak score (linear,quadratic(if present), and overlap)
Default: 2.0
-debug_loop_closure <Boolean>
dump structures before and after loop closing
Default: false
-non_ideal_loop_closing <Boolean>
allow small non-idealities at the chainbreak residue after loop-closing – requires binary silent out
Default: false
-scored_frag_cycles <Real>
cycle-ratio for scored_frag_cycles ( loop_size<10 ) after jumping-abinitio
Default: 1.0
-short_frag_cycles <Real>
cycle-ratio for short_frag_cycles ( loop_size<10 ) after jumping-abinitio
Default: 1.0
-rmsd_tol <Real>
rmsd tolerance to deviate from original pose
Default: 10000.0
-chain_break_tol <Real>
acceptable tolerance for chain break score
Default: 0.2
-random_loop <Boolean>
randomize loop stub positions
Default: false
-stealfrags <FileVector>
StealFragPDBS
-stealfrags_times <Integer>
StealFragPDBS how many times ?
Default: 1
-coord_cst <Real>
restraintweight
Default: 0.0
-skip_1mers <Real>
rate at which you should skip a 1 mer insertion
Default: 0.0
-skip_3mers <Real>
rate at which you should skip a 3 mer insertion
Default: 0.0
-skip_9mers <Real>
rate at which you should skip a 9 mer insertion
Default: 0.0
-loop_model <Boolean>
loop modeling option
Default: false
-score_filter_cutoff <Real>
value for score filter
Default: 1.0
-ccd_closure <Boolean>
apply ccd closure
Default: false
-skip_ccd_moves <Boolean>
when running in ccd_moves mode, dont actually do ccd_moves.. just do fragment insertions
Default: false
-no_randomize_loop <Boolean>
Leave loop as it is
Default: false
-loops_subset <Boolean>
pick subset of desired loops
Default: false
-num_desired_loops <Integer>
number of desired loops
Default: 1
-loop_combine_rate <Real>
skip rate for not combining a chosen loop
Default: 0.0
-final_score_filter <Real>
Only output structures that score bette rthan that
Default: 1000000.0
-no_combine_if_fail <Boolean>
combine loops if loop modeling fails
Default: true
-shorten_long_terminal_loop <Boolean>
shorten long loops
Default: false
-backrub_trials <Integer>
number of backrub steps to do in loop relax
Default: 10
-looprlx_cycle_ratio <Real>
fraction of the total looprlx cycles
Default: 1.0
-extended_beta <Real>
Extended tempfactor: stochastic extendedness: p_ext = exp( - beta * length )
Default: -1.0
-no_looprebuild <Boolean>
do not rebuild loops
Default: false
-allow_lig_move <Boolean>
allow ligands to move during loop modeling
Default: false
-keep_natro <File>
list of residues where the rotamers are kept fixed
Default: "keep_natro"
-refine_design_iterations <Integer>
iterations of refine and design
Default: 1
-ccd <Boolean>
ccd option group
-max_rama_score_increase <Real>
Maximum increase in Ramachandran score that will be tolerated.
Default: 2.0
-max_torsion_delta_per_move <RealVector>
Maxmimum absolute torsion deviation for a single residue in a given move. Different deviations for residues in helical, extended or coil conformations must be supplied (in that order).
Default: ['1.0', '5.0', '10.0']
-max_torsion_delta <RealVector>
Maxmimum absolute torsion deviation for a single residue over the entire CCD closure. Different deviations for residues in helical, extended or coil conformations must be supplied (in that order).
Default: ['10.0', '50.0', '75.0']
-tolerance <Real>
Maximum RMSD (in Angstroms) of the duplicated atoms across the cutpoint that will be considered a successful closure.
Default: 0.08
-max_cycles <Integer>
Maximum number of CCD iterations to attempt. CCD will stop if the loop is closed in fewer cycles than the maximum.
Default: 100
-check_rama_scores <Boolean>
Bias toward moves that improve the moving resiude's Ramachandran score.
Default: true
-rama_2b <Boolean>
Use two-body (neighbor-dependent) Ramachandran score.
Default: false
-temperature <Real>
Temperature (roughly in units of kT) to use when accepting a move that does not improve the Ramachandran score.
Default: 0.25
-membrane_new <Boolean>
membrane_new option group
-anchored_foldtree <Boolean>
Build a fold tree anchored by a VRT so the membrane and protein have explicit jumps to modify
-thickness <Real>
User-defined membrane thickness. Overwrites default thickness of 60A.
-center_start <RealVector>
Starting point for center search. Example: 3 2 4.
-center_delta <Real>
Perturbation of center in Angstrom.
-center_search_cycles <Real>
Iterations for center search.
-normal_start <RealVector>
Base vector for normal search. Angles go off that vector.
-normal_angle_start <Real>
Starting angle from base vector for normal search. Degrees.
-normal_angle_delta <Real>
Perturbation of normal angle in degrees.
-normal_search_cycles <Real>
Number of iterations for normal search.
-chain_normal_angle_max <Real>
Maximum of normal angle wrt normal_start for chain embedding. Degrees.
-pose_normal_angle_max <Real>
Maximum of normal angle wrt normal_start for pose embedding. Degrees.
-no_interpolate_Mpair <Boolean>
from old code.
-Hbond_depth_correction <Boolean>
from old code.
-TMprojection <Boolean>
Penalty for hydrophobic mismatch on/off.
-wt_TMprojection <Real>
Weight for hydrophobic mismatch penalty.
-non_helix <Boolean>
Penalty for non-helix residues in the membrane on/off.
-wt_non_helix <Real>
Weight for non-helix penalty.
-termini <Boolean>
Penalty for termini in the membrane on/off.
-wt_termini <Real>
Weight for termini penalty.
-secstruct <Boolean>
Penalty if structure-based secondary structure doesn't match predicted one - on/off
-wt_secstruct <Real>
Weight for secondary structure penalty.
-spanning <Boolean>
Penalty if structure-based spanning doesn't match spanfile - on/off.
-wt_spanning <Real>
Weight for spanning penalty.
-view_in_pymol <Boolean>
When the PyMol viewer is enabled, add points to explicitly define the membrane planes and view during the simulation
-viewer <Boolean>
viewer option group
-thickness <Real>
Thicnkess of membrane to visualize
Default: 12.5
-num_points <Integer>
Number of points to define the membrane planes. x >= 3
-visualize <Boolean>
visualize option group
-spacing <Real>
Spacing of virtual membrane residues representing the membrane planes
Default: 5
-width <Real>
Width of membrane planes for n by n plane
Default: 100
-thickness <Real>
Thicnkess of membrane to visualize
Default: 12.5
-plane_radius <Real>
Radius of membrane planes to draw in PyMol - part of the PyMol viewer plugin
-scoring <Boolean>
scoring option group
-hbond <Boolean>
Hydrogen bonding energy correction for membrane proteins
-setup <Boolean>
setup option group
-spanfiles <StringVector>
Spanning topology file from Octopus
-lipsfile <String>
List of lips files by chain
Default: "mypdb.lips4"
-center <RealVector>
membrane center x,y,z
-normal <RealVector>
membrane normal x,y,z
-membrane <Boolean>
membrane option group
-normal_cycles <Integer>
number of membrane normal cycles
Default: 100
-normal_mag <Real>
magnitude of membrane normal angle search (degrees)
Default: 5
-center_mag <Real>
magnitude of membrane normal center search (Angstroms)
Default: 1
-smooth_move_frac <Real>
No description
Default: 0.5
-no_interpolate_Mpair <Boolean>
No description
Default: false
-Menv_penalties <Boolean>
No description
Default: false
-Membed_init <Boolean>
No description
Default: false
-Fa_Membed_update <Boolean>
No description
Default: false
-center_search <Boolean>
perform membrane center search
Default: false
-normal_search <Boolean>
perform membrane normal search
Default: false
-center_max_delta <Integer>
magnitude of maximum membrane width deviation during membrane center search (Angstroms)
Default: 5
-normal_start_angle <Integer>
magnitude of starting angle during membrane normal search (degrees)
Default: 10
-normal_delta_angle <Integer>
magnitude of angle deviation during membrane normal search (degrees)
Default: 10
-normal_max_angle <Integer>
magnitude of maximum angle deviation during membrane normal search (degrees)
Default: 40
-debug <Boolean>
No description
Default: false
-fixed_membrane <Boolean>
fix membrane position, by default the center is at [0,0,0] and membrane normal is the z-axis
Default: false
-membrane_center <RealVector>
membrane center x,y,z
-membrane_normal <RealVector>
membrane normal x,y,z
-view <Boolean>
viewing pose during protocol
Default: false
-Mhbond_depth <Boolean>
membrane depth dependent correction to the hbond potential
Default: false
-thickness <Real>
one leaflet hydrocarbon thickness for solvation calculations (Angstroms)
Default: 15
-mistakes <Boolean>
mistakes option group
-restore_pre_talaris_2013_behavior <Boolean>
Restore the set of defaults that were in place before the Talaris2013 parameters were made default. This is an umbrella flag and sets the following flags if they are not set on the command line to some other value -mistakes::chemical::pre_talaris2013_geometries true -corrections::score::dun10 false -corrections::score::use_bicubic_interpolation false -correctionsscore:hb_sp2_chipen false -corrections::score::hb_fade_energy false -corrections::score::hbond_measure_sp3acc_BAH_from_hvy false -corrections::score::lj_hbond_hdis 1.95 -corrections::score::lj_hbond_OH_donor_dis 3.0 -corrections::chemical::expand_st_chi2sampling false -score::weights pre_talaris_2013_standard.wts -score::patch score12.wts_patch -score::analytic_etable_evaluation false -score::hbond_params score12_params -score::smooth_fa_elec false -score::elec_min_dis 1.5 -chemical::set_atom_properties fa_standard:ONH2:LK_DGFREE:-10.0 fa_standard:NH2O:LK_DGFREE:-10.0 fa_standard:Narg:LK_DGFREE:-11.0 fa_standard:OH:LK_DGFREE:-6.77
Default: false
-chemical <Boolean>
chemical option group
-pre_talaris2013_geometries <Boolean>
Use the version of the fa_standard geometries that were active before the Talaris2013 parameters were taken as default
Default: false
-MM <Boolean>
MM option group
-ignore_missing_bondangle_params <Boolean>
ignore failed lookups for missing bond angle parameters
Default: false
-MonteCarlo <Boolean>
MonteCarlo option group
-temp_initial <Real>
initial temperature for Monte Carlo considerations
Range: 0.001-
Default: 2
-temp_final <Real>
final temperature for Monte Carlo considerations
Range: 0.001-
Default: 0.6
-optimization <Boolean>
optimization option group
-default_max_cycles <Integer>
max cycles for MinimizerOptions
Default: 2000
-armijo_min_stepsize <Real>
min stepsize in armijo minimizer
Default: 1e-8
-scale_normalmode_dampen <Real>
dampening scale over normal mode index, used for NormalModeMinimizer
Default: 0.05
-lbfgs_M <Integer>
number of corrections to approximate the inverse hessian matrix.
Default: 64
-scale_d <Real>
max cycles for MinimizerOptions
Default: 1
-scale_theta <Real>
max cycles for MinimizerOptions
Default: 1
-scale_rb <Real>
max cycles for MinimizerOptions
Default: 10
-scale_rbangle <Real>
max cycles for MinimizerOptions
Default: 1
-scmin_nonideal <Boolean>
Do we allow sidechain nonideality during scmin (e.g. rtmin and min_pack)
Default: false
-scmin_cartesian <Boolean>
Toggle Cartesian-space minimization during scmin (e.g. rmin and min_pack)
Default: false
-nonideal <Boolean>
Permit bond geometries to vary from ideal values
Default: false
-new_sym_min <Boolean>
New approach to sym-min where all dofs, dep+indep, go into the map
Default: false
-orbitals <Boolean>
orbitals option group
-Hpol <Boolean>
look at only polar hydrogen interactions
Default: false
-Haro <Boolean>
look at only aromatic hydrogen interactions
Default: false
-bb_stats <Boolean>
look at orbital backbone stats
Default: false
-sc_stats <Boolean>
look at orbital sc stats
Default: false
-pose_metrics <Boolean>
pose_metrics option group
-atomic_burial_cutoff <Real>
maximum SASA that is allowed for an atom to count as buried for the BuriedUnsatisfiedPolarsCalculator
Default: 0.3
-sasa_calculator_probe_radius <Real>
the probe radius used in the SASA calculator (and thus implicitly in the BuriedUnsatisfiedPolarsCalculator
Default: 1.4
-interface_cutoff <Real>
distance in angstroms (def. 10.0) for calculating what residues are at an interface via InterfaceNeighborDefinitionCalculator
Default: 10.0
-min_sequence_separation <Integer>
minimum number of sequence positions that two residues need to be apart to count as nonlocal in the NonlocalContactsCalculator
Default: 6
-contact_cutoffE <Real>
maximum interaction energy allowed between two residues to count as a contact in the NonlocalContactsCalculator
Default: -1.0
-neighbor_by_distance_cutoff <Real>
distance in angstroms (def. 10.0) for calculating neighbors of a residue via NeighborByDistanceCalculator
Default: 10.0
-inter_group_neighbors_cutoff <Real>
distance in angstroms (def. 10.0) for calculating interfaces between domains with InterGroupNeighborsCalculator
Default: 10.0
-semiex_water_burial_cutoff <Real>
water hbond states fraction cutiff for SemiExplicitWaterUnsatisfiedPolarsCalculator (0.0,1.0)
Default: 0.25
-rigid <Boolean>
rigid option group
-chainbreak_bias <Real>
Strength of bias applied to the translation component of rigid body moves to close chainbreak
Default: 0.00
-close_loops <Boolean>
Perform loop closure at the end of medal
Default: true
-fragment_cycles <Integer>
Number of fragment insertion/rigid body cycles
Default: 10000
-log_accepted_moves <Boolean>
Write accepted moves to silent file output
Default: false
-max_ca_ca_dist <Real>
Maximum distance between consecutive CA atoms before chunk partitioning occurs
Default: 5.0
-patch <File>
Patch file containing energy terms and their respective weights
-residues_backbone_move <Integer>
Number of residues perturbed by a backbone move
Default: 5
-rotation <Real>
Rotation magnitude
Default: 2.5
-sampling_prob <File>
Normalized, per-residue sampling probabilities
-score <String>
Centroid-level score function
Default: "score3"
-sequence_separation <Integer>
Maximum sequence separation for scoring chainbreaks
Default: 20
-small_cycles <Integer>
Number of small/shear cycles
Default: 8000
-stages <Integer>
Number of stages over which to interpolate ramped values
Default: 4
-temperature <Real>
Monte Carlo temperature
Default: 2.0
-translation <Real>
Translation magnitude
Default: 0.5
-sasa <Boolean>
sasa option group
-method <String>
The method used to calculate sasa. More will hopefully be added in the future.
Default: "LeGrand"
-include_hydrogens_explicitly <Boolean>
Include hydrogens explicitly in the calculation. Explicit vs implicit calculations use different radii sets. These default sets can be controlled via cmd line. Historically, calculations included hydrogens implicitly. Some protocols may overwrite this setting to their needs.
Default: true
-probe_radius <Real>
Probe radius used by SasaCalc. Default is radius of water. 1.2 is also commonly used.
Default: 1.4
-include_probe_radius_in_atom_radii <Boolean>
This is typically done in calculation of SASA, and in fact is one of the defining features of SASA. Turn this off to calculate the Surface Area instead.
Default: true
-include_only_C_S_in_hsasa <Boolean>
Include only carbon or sulfer in hsasa calculation. This is typical. Only revert to false if excluding polar atoms by charge or everything will be counted as hydrophobic. Note hydrogens are dealt with automatically.
Default: true
-exclude_polar_atoms_by_charge_in_hsasa <Boolean>
Polar carbons and other atoms should not be included in hydrophobic hSASA - though historically they were. Set this to false to get historic hsasa
Default: false
-polar_charge_cutoff <Real>
Charge cutoff (abs value) to use on heavy atoms if excluding hydrophobic atoms from hSASA calculation by charge. The default is optimized for protein atom types (which excludes only carbonyl and carboxyl carbons. By default only carbon and sulfer are excluded.
Default: .4
-implicit_hydrogen_radii_set <String>
The radii set to use when including hydrogens implicitly instead of explicitly. Chothia 1976 radii are used by the program Naccess. chothia=naccess
Default: "chothia"
-explicit_hydrogen_radii_set <String>
The radii set to use when including hydrogens explicitly. Default is reduce, which was generally agreed upon at Minicon 2014 and come from original data from Bondi (1964) and Gavezzotti (1983) . LJ are the Rosetta leonard-jones radii, which are not quite exactly from Charmm. Legacy radii were optimized for a no-longer-in-Rosetta scoreterm (Jerry Tsai et al 2003)
Default: "reduce"
-symmetry <Boolean>
symmetry option group
-symmetry_definition <String>
Text file describing symmetry setup
-reweight_symm_interactions <Real>
Scale intersubunit interactions by a specified weight
Default: 1.0
-initialize_rigid_body_dofs <Boolean>
Initialize the RB dofs from the symmetry definition file?
Default: false
-detect_bonds <Boolean>
allow new cross subunit bond formation
Default: true
-perturb_rigid_body_dofs <RealVector>
(As in docking) Do a small perturbation of the symmetric DOFs: -perturb_rigid_body_dofs ANGSTROMS DEGREES
-symmetric_rmsd <Boolean>
calculate the rmsd symmetrically by checking all chain orderings
-abinitio <Boolean>
Ab initio mode
-membrane <Boolean>
will use the membrane abinitio protocol. sequential insertion of TMH
Default: false
-use_loophash_filter <Boolean>
use loophash filter to determine if SSEs too far away
-loophash_filter_acceptance_rate <Real>
fraction at which want to accept poses from loophash filter if no loophash hits found
-kill_hairpins <File>
setup hairpin killing in score (kill hairpin file or psipred file)
-kill_hairpins_frequency <Real>
automated hairpin killing frequency (for use with psipred file)
Default: 0.2
-smooth_cycles_only <Boolean>
Only smooth cycles in abinitio protocol
Default: false
-relax <Boolean>
Do a relax after abinitio = abrelax ?
-final_clean_relax <Boolean>
Do a final relax without constraints
-fastrelax <Boolean>
Do a fastrelax after abinitio = abfastrelax ?
-multifastrelax <Boolean>
Do a fastrelax after abinitio = abfastrelax ?
-debug <Boolean>
No description
Default: false
-clear_pose_cache <Boolean>
always clear extra-scores away before output
Default: false
-explicit_pdb_debug <Boolean>
always dump pdb (not silent ) files during abinitio stages
Default: false
-use_filters <Boolean>
use RG, contact-order and sheet filters
Default: false
-increase_cycles <Real>
Increase number of cycles at each stage of fold_abinitio (or pose_abinitio) by this factor
Range: 0.001-
Default: 1.0
-number_3mer_frags <Integer>
Number of top 3mer fragments to use in fold_abinitio protocol
Range: 0-
Default: 200
-number_9mer_frags <Integer>
Number of top 9mer fragments to use in fold_abinitio protocol
Range: 0-
Default: 25
-temperature <Real>
Temperature used in fold_abinitio
Default: 2.0
-rg_reweight <Real>
Reweight contribution of radius of gyration to total score by this scale factor
Default: 1.0
-rsd_wt_helix <Real>
Reweight env,pair,cb for helix residues by this factor
Default: 1.0
-rsd_wt_strand <Real>
Reweight env,pair,cb for strand residues by this factor
Default: 1.0
-rsd_wt_loop <Real>
Reweight env,pair,cb for loop residues by this factor
Default: 1.0
-skip_convergence_check <Boolean>
this option turns off the convergence check in stage3 (score 2/5)
-stage1_patch <FileVector>
Name of weights patch file (without extension .wts) to use during stage1 abinitio
-stage2_patch <FileVector>
Name of weights patch file (without extension .wts) to use during stage2 abinitio
-stage3a_patch <FileVector>
Name of weights patch file (without extension .wts) to use during stage3a abinitio
-stage3b_patch <FileVector>
Name of weights patch file (without extension .wts) to use during stage3b abinitio
-stage4_patch <FileVector>
Name of weights patch file (without extension .wts) to use during stage4 abinitio
-stage5_patch <FileVector>
Name of weights patch file (without extension .wts) to use during stage5 abinitio
-steal_3mers <Boolean>
stealing: use 3mers from native
Default: false
-steal_9mers <Boolean>
stealing: use 9mers from native
Default: false
-no_write_failures <Boolean>
dont write failed structures to silent-out
Default: false
-relax_failures <Boolean>
relax failures anyway
Default: false
-relax_with_jumps <Boolean>
switch to allow relax even if loops are not closed
Default: false
-process_store <Boolean>
run process_decoy on each structure in the structure store
Default: false
-fix_residues_to_native <IntegerVector>
these residues torsions are copied from native and fixed
Default: 0
-return_full_atom <Boolean>
return a full-atom structure even if no relax is done
Default: false
-detect_disulfide_before_relax <Boolean>
run detect_disulfides() before relax
Default: false
-close_loops <Boolean>
close loops
Default: false
-bGDT <Boolean>
compute gdtmmm
Default: true
-dump_frags <Boolean>
for control purposes... dump fragments
Default: false
-jdist_rerun <Boolean>
go through intput structures and evaluate ( pca, rmsd, cst-energy )
Default: false
-perturb <Real>
add some perturbation (gaussian) to phi/psi of native
Default: 0.0
-rerun <Boolean>
go through intput structures and evaluate ( pca, rmsd, cst-energy )
Default: false
-rmsd_residues <IntegerVector>
give start and end residue for rmsd calcul.
Default: -1
-start_native <Boolean>
start from native structure (instead of extended)
Default: false
-debug_structures <Boolean>
write structures to debug-out files
Default: false
-log_frags <File>
fragment insertions (each trial) will be logged to file
Default: ""
-only_stage1 <Boolean>
useful for benchmarks sets cycle of all higher stages to 0
Default: false
-end_bias <Real>
set the endbias for Fragment moves
Default: 30.0
-symmetry_residue <Integer>
hacky symmetry mode for dimers, fragments are inserted at i and i + SR - 1
Default: -1
-vdw_weight_stage1 <Real>
vdw weight in stage1
Default: 1.0
-override_vdw_all_stages <Boolean>
apply vdw_weight_stage1 for all stages
Default: false
-recover_low_in_stages <IntegerVector>
say default: 2 3 4 recover_low happens in stages 2 3 4
Default: 0
-skip_stages <IntegerVector>
say: 2 3 4, and it will skip stages 2 3 4
Default: 0
-close_chbrk <Boolean>
Chain break closure during classic abinito
Default: false
-include_stage5 <Boolean>
stage5 contains small moves only
Default: false
-close_loops_by_idealizing <Boolean>
close loops by idealizing the structure after stage 4
Default: false
-optimize_cutpoints_using_kic <Boolean>
optimize around cutpoints using kinematic relax
Default: false
-optimize_cutpoints_margin <Integer>

Default: 5
-star <Boolean>
star option group
-initial_dist_cutoff <Real>
Maximum distance cutoff for restraints that constrain aligned residues to their initial positions
Default: 8.0
-min_unaligned_len <Integer>
Minimum length of an unaligned region
Default: 3
-abrelax <Boolean>
ab initio relax mode
-fail_unclosed <Boolean>
structures which don't close loops are reported as FAIL_DO_NOT_RETRY
Default: false
-AnchoredDesign <Boolean>
AnchoredDesign option group
-anchor <File>
anchor specification file
Default: "anchor"
-allow_anchor_repack <Boolean>
allow repacking of anchor (default is to prevent)
Default: false
-vary_cutpoints <Boolean>
vary loop cutpoints. Picks new cutpoints at start of each nstruct
Default: false
-no_frags <Boolean>
use no fragments. Overrides passing an old-style fragment file. Skips new-style fragment generation.
Default: false
-debug <Boolean>
debug mode (extra checks and pdb dumps)
Default: false
-show_extended <Boolean>
dump pre-perturb PDB to check if loop torsions are extended and/or sequence is fuzzed; debugging only
Default: false
-refine_only <Boolean>
refine only mode (skip perturbation step)
Default: false
-perturb_show <Boolean>
dump perturbed centroid pdbs as well as final results
Default: false
-perturb_cycles <Integer>
perturbation phase runs for <input> cycles
Default: 5
-perturb_temp <Real>
perturbation phase temperature for monte carlo
Default: 0.8
-perturb_CCD_off <Boolean>
CCD-style loop remodeling off in perturb phase (meaning, KIC only)
Default: false
-perturb_KIC_off <Boolean>
KIC-style loop remodeling off in perturb phase (meaning, CCD only)
Default: false
-refine_CCD_off <Boolean>
CCD-style loop remodeling off in refine phase (meaning, KIC only)
Default: false
-refine_KIC_off <Boolean>
KIC-style loop remodeling off in refine phase (meaning, CCD only)
Default: false
-refine_cycles <Integer>
refinement phase runs for <input> cycles
Default: 5
-refine_temp <Real>
refinement phase temperature for monte carlo
Default: 0.8
-refine_repack_cycles <Integer>
refinement phase runs repack every <input> cycles
Range: 2-
Default: 20
-rmsd <Boolean>
Calculate result structure CA RMSD from starting structure
Default: false
-unbound_mode <Boolean>
Ignore the anchor, as if this were loop modeling
Default: false
-chainbreak_weight <Real>
Chainbreak term weight
Default: 2.0
-filters <Boolean>
filters option group
-score <Real>
do not print trajectories with scores greater than this total scorefunction value
Default: 0
-sasa <Real>
do not print trajectories with sasas less than this interface delta sasa value
Default: 500
-omega <Boolean>
filter out non-trans omegas
Default: false
-akash <Boolean>
akash option group
-dyepos <Integer>
dye position
Default: 0
-testing <Boolean>
testing option group
-VDW_weight <Real>
centroid VDW weight; testing if 2 better than 1
Range: 0-
Default: 1.0
-anchor_via_constraints <Boolean>
allow anchor&jump to move; anchor held in place via constraints - you must specify constraints!
Default: false
-delete_interface_native_sidechains <Boolean>
benchmarking option. delete input sidechains as prepacking step before running centroid or fullatom phases. use if also using use_input_sc and doing benchmarking. use_input_sc is used because of sidechain minimization, not to maintain input sidechains.
-RMSD_only_this <File>
Perform only RMSD calculations without modifying input. Only used for re-running metrics during benchmarking/debugging.
-anchor_noise_constraints_mode <Boolean>
Hold the anchor loosely (via constraints), not rigidly. Automatically generate the constraints from the starting pose. Mildly randomize the anchor's placement before modeling (up to 1 angstrom in x,y,z from initial placement.) Only compatible with single-residue anchors. Used to meet a reviewer's commentary.
Default: false
-super_secret_fixed_interface_mode <Boolean>
hold the anchor-containing loop fixed. Currently in testing.
Default: false
-randomize_input_sequence <Boolean>
randomizes the input sequence by packing with a null scorefunction; uses the AnchoredDesign-specified packer task (obeys resfile, etc).
Default: false
-antibody <Boolean>
Antibody option group
-numbering_scheme <String>
The numbering scheme of the PDB file. Options are: Chothia_Scheme, Enhanced_Chothia_Scheme, AHO_Scheme, IMGT_Scheme. Kabat_Scheme is also accepted, but not fully supported due to H1 numbering conventions. Use Kabat_Scheme with caution.
Default: "Chothia_Scheme"
-cdr_definition <String>
The CDR definition to use. Current Options are: Chothia, Aroop, North, Kabat, Martin
Default: "Aroop"
-check_cdr_chainbreaks <Boolean>
Check CDRs of input antibody for chainbreaks upon initializing RosettaAntibody and RosettaAntibodyDesign. Chainbreaks found will result in the model not proceeding. A peptide bond in the loop is considered broken if its C-N bond is > 2.0 A
Default: true
-check_cdr_pep_bond_geom <Boolean>
Check CDRs of input antibody for bad peptide bond geometry. This checks Ca-C-N and C-N-Ca bond angles for -large- deviations from the min max values found in a recent analysis of protein geometry - Conformation dependence of backbone geometry in proteins. Structure -. If found, the model will not proceed. Use FastRelax with bond angle min to fix issues. These issues usually arise from poorly resolved crystal loops or incorrectly solved structures. Many older antibody structures have some of these issues.
Default: false
-graft_l1 <Boolean>
Graft CDR L1 from template
Default: false
-graft_l2 <Boolean>
Graft CDR L2 from template
Default: false
-graft_l3 <Boolean>
Graft CDR L3 from template
Default: false
-graft_h1 <Boolean>
Graft CDR H1 from template
Default: false
-graft_h2 <Boolean>
Graft CDR H2 from template
Default: false
-graft_h3 <Boolean>
Graft CDR H3 from template
Default: false
-h3_no_stem_graft <Boolean>
Graft CDR H3 from template, use stem to superimpose, but do not copy the stem
Default: false
-packonly_after_graft <Boolean>
Only do packing after grafting, do not do minimization
Default: false
-stem_optimize <Boolean>
turn on/off the option to optimize the grafted stems
Default: true
-stem_optimize_size <Integer>
define the size of the stem to optimize
Default: 4
-preprocessing_script_version <String>
Rosetta 2 using Perl script has errors for grafting
Default: "R3_Python"
-model_h3 <Boolean>
Model CDR H3 from scratch using fragments
Default: false
-snugfit <Boolean>
Adjust relative orientation of VL-VH
Default: false
-refine_h3 <Boolean>
Refine CDR H3 in high resolution
Default: true
-h3_filter <Boolean>
filter decoys having neither kink nor extend form
Default: true
-h3_filter_tolerance <Real>
maximum number of tries for the filter
Default: 5
-cter_insert <Boolean>
insert kind or extend Ab fragments to CDR H3
Default: true
-flank_residue_min <Boolean>
minimize flank residues of CDR H3 during high-reso refinement
Default: true
-sc_min <Boolean>
minimize the side chain after finishing the rotamer packing
Default: false
-rt_min <Boolean>
minimize the rotamer each packing
Default: false
-bad_nter <Boolean>
the n-terminal is bad because of bad H3 grafting
Default: true
-extend_h3_before_modeling <Boolean>
extend the H3 to forget the intial H3 configuration
Default: true
-idealize_h3_stems_before_modeling <Boolean>
idealize the H3 stem, H3 grafting does not copy the coordinates which makes the grafting bad
Default: true
-remodel <String>
Choose a perturb method to model H3 in centroid mode
Default: "legacy_perturb_ccd"
-refine <String>
Choose a refine method to model H3 in high-resol model
Default: "legacy_perturb_ccd"
-centroid_refine <String>
Choose a refine method to refine a loop in centroid mode
Default: "refine_kic"
-constrain_cter <Boolean>
The option to turn on/off the cterminal constrain penalty in loop scoring function
Default: false
-constrain_vlvh_qq <Boolean>
The option to turn on/off the VL-VH QQ H-bond in docking scoring function
Default: false
-camelid <Boolean>
Camelid input with only heavy (VH) chain
Default: false
-camelid_constraints <Boolean>
Display constraints file for use with camelid H3 modeler
Default: false
-design <Boolean>
design option group
-instructions <String>
Path for instruction file
Default: "/sampling/antibodies/design/default_instructions.txt"
-antibody_database <String>
Path to the Antibody Database. Download from dunbrack.fccc.edu
Default: "/sampling/antibodies/antibody_database_rosetta.db"
-design_cdrs <StringVector>
Design these CDRs in graft and sequence design steps (if enabled). Use instead of an instruction file. If an instruction file is given, will override FIX options for both stages.
-do_graft_design <Boolean>
Run the GraftDesign step for low-resolution cluster-based CDR structural sampling. Overrides instruction file.
Default: true
-do_post_graft_design_modeling <Boolean>
Run dock/min modeling step after the graft design step if run.
Default: false
-do_sequence_design <Boolean>
Run the CDRDesign step for high-resolution cluster-based CDR sequence design. Overrides instruction file.
Default: true
-do_post_design_modeling <Boolean>
Run dock/min modeling step after the sequence design step if run
Default: false
-graft_rounds <Integer>
Rounds for graft_design. Each round is one CDR graft from set
Default: 1000
-top_graft_designs <Integer>
Number of top graft designs to keep (ensemble). These will be written to a PDB and each move onto the next step in the protocol.
Default: 10
-initial_perturb <Boolean>
Run the docking perturber post graft. Controlled by command-line flags. See docking manual. It will at least slide into contact.
Default: false
-use_deterministic <Boolean>
Use the deterministic algorithm if graft rounds is <= number of possible permutations. This involves multiple grafts per permutation in random CDR order, but always starts with the starting structure. You only try each full permutation once, but no monte carlo boltzmann propagation of good models or designs occur. Will still, however, keep the top x best structures found after each graft round has completed.
Default: false
-dump_post_graft_designs <Boolean>
Write the top ensembles to file directly after the graft-design step and after any optional modeling.
Default: false
-interface_dis <Real>
Interface distance cutoff. Used for repacking of interface, etc.
Default: 6.0
-neighbor_dis <Real>
Neighbor distance cutoff. Used for repacking after graft, minimization, etc.
Default: 4.0
-dock_post_graft <Boolean>
Run a short lowres + highres docking step after each graft and before any minimization. Inner/Outer loops for highres are hard coded, while low-res can be changed through regular low_res options.
Default: false
-pack_post_graft <Boolean>
Pack CDR and neighbors after each graft. Before any docking or minimization.
Default: true
-rb_min_post_graft <Boolean>
Minimize the ab-ag interface post graft and any docking/cdr min by minimizing the jump
Default: false
-dock_rounds <Integer>
Number of rounds for post_graft docking. If you are seeing badly docked structures, increase this value.
Default: 2
-ab_dock_chains <String>
Override the antibody dock chains. Used for if your creating a bivalent antibody where only L or H is docking antigen. Also used if you are creating an antibody where you are only interested in L or H primarily being the binding site. Changing the default is not recommended for general use.
Default: "LH"
-design_method <String>
Design method to use.
Default: "fixbb"
-design_rounds <Integer>
Number of CDRDesign rounds. If using relaxed_design, only one round recommended.
Default: 3
-design_scorefxn <String>
Scorefunction to use during design. Orbitals_talaris2013_softrep works well for fixedbb, orbitals_talaris2013 works well for relaxed design. If not set will use the main scorefunction set.
-benchmark_basic_design <Boolean>
Used to benchmark basic design vs probabilistic vs conservative. Not for general use.
Default: false
-stats_cutoff <Integer>
Value for probabilistic -> conservative design switch. If number of total sequences used for probabilistic design for a particular cdr cluster being designed is less than this value, conservative design will occur. This is why the default graft settings are type 1 clusters. More data = better predictability.
Default: 10
-sample_zero_probs_at <Integer>
Value for probabilstic design. Probability that a normally zero prob will be chosen as a potential residue each time packer task is called. Increase to increase variablility of positions. Use with caution.
Default: 0
-conservative_h3_design <Boolean>
Use a conservative strategy for H3 design. Instructions file overwrites this setting
Default: true
-turn_conservation <Boolean>
try to conserve turn structure using known turn-based conservative mutations during conservative design.
Default: true
-extend_native_cdrs <Boolean>
extend native CDRs as part of the graft design step. Used for benchmarking
Default: false
-assembly <Boolean>
assembly option group
-pdb1 <File>
pdb1 file
-pdb2 <File>
pdb2 file
-backrub <Boolean>
backrub option group
-pivot_residues <IntegerVector>
residues for which contiguous stretches can contain segments (internal residue numbers, defaults to all residues)
Default: utility::vector1<int>()
-pivot_atoms <StringVector>
main chain atoms usable as pivots
Default: utility::vector1<std::string>(1, "CA")
-min_atoms <Integer>
minimum backrub segment size (atoms)
Default: 3
-max_atoms <Integer>
maximum backrub segment size (atoms)
Default: 34
-batch_relax <Boolean>
batch_relax option group
-batch_size <Integer>
Size of batches - note that thsie affects memory usage significantly
Default: 100
-bbg <Boolean>
bbg option group
-factorA <Real>
Control how big the move would be(acceptance rate), default 1.0
Default: 1.0
-factorB <Real>
Control how local the move would be(folded 10.0, unfolded 0.1), default 10.0
Default: 10.0
-ignore_improper_res <Boolean>
Skip improper residues (proline)
Default: false
-fix_short_segment <Boolean>
Do not apply small mover to short segments, for loop
Default: false
-boinc <Boolean>
boinc option group
-graphics <Boolean>
The boinc client uses this option for the windowed graphics
Default: false
-fullscreen <Boolean>
The boinc client uses this option for the screensaver full screen graphics
Default: false
-max_fps <Integer>
Maximum frames per second, overrides user preference.
Default: 0
-max_cpu <Integer>
Maximum cpu percentage, overrides user preferecne.
Default: 0
-noshmem <Boolean>
for testing graphics without shared memory.
Default: false
-cpu_run_time <Integer>
Target cpu run time in seconds
Default: 10800
-max_nstruct <Integer>
Maximum number of output models (failed or successful) for a given client
Default: 99
-cpu_frac <Real>
Percentage of CPU time used for graphics
Default: 10.0
-frame_rate <Real>
Number of frames per second for graphics
Default: 10.0
-watchdog <Boolean>
Turn watchdog on
Default: false
-watchdog_time <Integer>
Time interval in seconds used by watchdog to check if run is stuck or going too long (default every 5 minutes)
Default: 300
-cpu_run_timeout <Integer>
Maximum time the WU may exceed the users WU time settings. Default is 4 hours. Used by watchdog.
Default: 14400
-description_file <File>
work unit description file
Default: "rosetta_description.txt"
-score_cut_pct <Real>
score cut done on the local nodes by percentage, required to return centroid models
-score_cut_fl <File>
temp file where output is stored in
Default: "score_cut_tmp.out"
-score_cut_smart_throttle <Boolean>
makes absolutely sure you are generating < 1 model per 60 seconds.(set to 65 sec to be safe)
-broker <Boolean>
broker option group
-setup <FileVector>
setup file for topology-broker
Default: "NO_SETUP_FILE"
-rb_mover_stage1_weight <Real>
weight of RB mover in abinitio stage 1
Default: 5.0
-large_frag_mover_stage1_weight <Real>
weight of fragment mover in abinitio stage 1
Default: 1.0
-small_frag_mover_stage1_weight <Real>
weight of fragment mover in abinitio stage 1
Default: 1.0
-bunsat_calc2 <Boolean>
bunsat_calc2 option group
-sasa_burial_cutoff <Real>
Minimum SASA to be considered exposed
Default: 0.01
-layered_sasa <Boolean>
Use the variable distance solvent SASA calculator for finding buried unsats
Default: true
-generous_hbonds <Boolean>
Use generous hbond criteria
Default: true
-AHD_cutoff <Real>
Minimum AHD angle for secondary geometry based h-bond detection
Default: 120
-dist_cutoff <Real>
max dist
Default: 3.0
-hxl_dist_cutoff <Real>
hxl max dist
Default: 3.5
-sulph_dist_cutoff <Real>
max sulph dist
Default: 3.3
-metal_dist_cutoff <Real>
max metal dist
Default: 2.7
-canonical_sampling <Boolean>
canonical_sampling option group
-probabilities <Boolean>
probabilities option group
-sc <Real>
probability of making a side chain move
Default: 0.25
-localbb <Real>
probability of making a small move
Default: 0.75
-sc_prob_uniform <Real>
probability of uniformly sampling chi angles
Default: 0.1
-sc_prob_withinrot <Real>
probability of sampling within the current rotamer
Default: 0.9
-sc_prob_perturbcurrent <Real>
probability of perturbing the current rotamer
Default: 0.0
-MPI_sync_pools <Boolean>
use MPI to synchronize pools and communicate between nodes
Default: false
-MPI_bcast <Boolean>
use broadcasting in syncing
Default: false
-fast_sc_moves <Boolean>
use the fast SidechainMCMover
Default: false
-fast_sc_moves_ntrials <Real>
specify the number of ntrials for each call of scmover apply
Default: 1000
-no_jd2_output <Boolean>
do not write to silent-file specified by -out:file:silent
Default: false
-use_hierarchical_clustering <Boolean>
use the HierarchicalLevel class
Default: false
-backrub <Real>
set the probability of executing a backrub move when making a backbone move
Default: 0.5
-conrot <Real>
set relative probability of executing a conrot move when making a backbone move
Default: 0.0
-sampling <Boolean>
sampling option group
-no_detailed_balance <Boolean>
preserve detailed balance
Default: false
-ntrials <Integer>
number of Monte Carlo trials to run
Default: 1000
-mc_kt <Real>
value of kT for Monte Carlo
Default: 0.6
-interval_pose_dump <Integer>
dump a pose out every x steps
Default: 1000
-interval_data_dump <Integer>
dump data out every x steps
Default: 100
-output_only_cluster_transitions <Boolean>
output only cluster transitions
Default: false
-transition_threshold <Real>
if rmsd to known_structures larger than X, add a new structure to pool
Default: 2.0
-max_files_per_dir <Integer>
distribute traj and transition files into subdirectories with max N entries
Default: 1000
-save_loops_only <Boolean>
save only loop conformation to pool
Default: false
-dump_loops_only <Boolean>
dump only loop conformation in silent-files
Default: false
-out <Boolean>
out option group
-new_structures <File>

Default: "discovered_decoys.out"
-casp <Boolean>
casp option group
-opt_radius <Real>
optimization radius for repacking and minimization
-repack <Boolean>
should we repack the structure?
-sc_min <Boolean>
should we sidechain minimize the structure?
-sequential <Boolean>
should mutations be considered in sequence or all together?
-num_iterations <Real>
number of iterations to perform
-refine_res <String>
specifies file that contains which residues to refine
-chemically_conjugated_docking <Boolean>
chemically_conjugated_docking option group
-UBQpdb <File>
ubiquitin structure, or the structure for the attached thing that is moving
Default: "1UBQ.pdb"
-E2pdb <File>
E2 structure, or the structure of the thing that is attached to (has cysteine) and does not move; should be one chain
Default: "2OB4.pdb"
-E2_residue <Integer>
E2 catalytic cysteine (PDB numbering) (where the ubiquitin gets attached; assumed to be on the first chain of E2pdb
Default: 85
-SASAfilter <Real>
filter out structures with interface dSASA less than this
Default: 1000
-scorefilter <Real>
filter out structures with total score greater than this
Default: 10
-publication <Boolean>
output statistics used in publication. TURN OFF if not running (original Saha et al.) publication demo.
Default: false
-n_tail_res <Integer>
Number of c-terminal ~tail~ residues to make flexible (terminus inclusive)
Default: 3
-two_ubiquitins <Boolean>
Mind-blowing - use two ubiquitins (assembled for a K48 linkage) to try to examine the transition state. Don't use this option unless trying to reproduce publication XXXX
Default: false
-extra_bodies <FileVector>
extra structures to add before modeling. Should be in the coordinate frame of the non-moving partner. Will not move during modeling. Will be detected as part of the nonmoving body for repacking purposes.
Default: ""
-UBQ2_lys <Integer>
which Lys on the second UB will be conjugated
Default: 48
-UBQ2_pdb <File>
PDB for second ubiquitin (second moving chain). Only active if -two_ubiquitins is used; inactive otherwise. Optional; defaults to value of -UBQpdb if not passed.
-dont_minimize_omega <Boolean>
disable minimization of omega angles near thioester in MoveMap; not present in original publications (Saha; Baker)
Default: false
-pdz <Boolean>
For the UBQ_Gp_LYX-Cterm executable, if -publication is already on, switch to the PDZ center of mass instead of ubiquitin center of mass for the extra statistics calculations. Don't use this option unless trying to reproduce publication XXXX
Default: false
-GTPasepdb <File>
GTPase structure, or the structure of the thing that is attached to (has cysteine) and does not move; should be one chain
Default: "2OB4.pdb"
-GTPase_residue <Integer>
GTPase lysine (PDB numbering) (where the ubiquitin gets attached; assumed to be on the first chain of GTPase_pdb
Default: 85
-chunk <Boolean>
chunk option group
-pdb2 <File>
file for chunk2
-loop2 <File>
rigid region for chunk2
-cluster <Boolean>
cluster option group
-lite <Boolean>
uses light-weight method of outputting cluster-centers, useful for when there's a HUGE amount of data!
Default: false
-input_score_filter <Real>
Only read in structures below a certain energy
Default: 1000000.0
-output_score_filter <Real>
Only read in structures below a certain energy
Default: 1000000.0
-exclude_res <IntegerVector>
Residue numbers to be excluded from cluster RMS calculation
Default: -1
-thinout_factor <Real>
Ignore this fraction of decoys in the first round !
Default: -1
-radius <Real>
Cluster radius
Default: 3.0
-limit_cluster_size <Integer>
For each cluster only retain top N
Default: -1
-limit_cluster_size_percent <Real>
0 to 1. For each cluster only retain top N %
-random_limit_cluster_size_percent <Real>
0 to 1. For each cluster only retain random N %
-limit_clusters <Integer>
Only retain largest N clusters
Default: 100
-limit_total_structures <Integer>
Only retain the first N structures (ordered by cluster number)
Default: -1
-max_total_cluster <Integer>
Only ever make N clusters or less
Default: 1000
-gdtmm <Boolean>
Cluster by gdtmm instead of RMS
Default: false
-sort_groups_by_energy <Boolean>
Sort clusters by energy
Default: false
-sort_groups_by_size <Boolean>
Sort clusters by energy
Default: false
-remove_singletons <Boolean>
Get rid of single-member clusters
Default: false
-export_only_low <Boolean>
Print only the lowest energy member
Default: false
-remove_highest_energy_member <Boolean>
Remove highest energy member from each cluster
Default: false
-idealize_final_structures <Boolean>
Run an idealization over the resulting structures
Default: false
-limit_dist_matrix <Integer>
Only calculate full matrix for a subset of structres. Then simply assign structures to nearest cluster
Default: -1
-make_ensemble_cst <Boolean>
Create a set of constraints describing the variablity in each cluster of each residue.
Default: false
-hotspot_hash <Boolean>
Cluster hotspot hashing results. Each input PDB must contain both the target and the newly docked hotspot (which should be the last residue in the pose).
Default: false
-loops <Boolean>
Cluster the loop specified with the -loops:loop_file option
Default: false
-population_weight <Real>
Order Clusters by (1-p)*score - p*size whpere p = population_weight
Default: 0.09
-template_scores <String>
imple textfile containing template names (in caps) and scores.
-K_level <Integer>
Hierarchical cluster level number
Default: 1
-K_radius <RealVector>
Radius list of different level of cluster
Default: utility::vector1<float>(1, 2.0)
-K_n_cluster <IntegerVector>
How many clusters in each level
Default: utility::vector1<int>(1, 10000)
-K_style <StringVector>
Which K-cluster engine to use
Default: utility::vector1<std::string>(9, "GKC")
-K_n_sub <Integer>
Number of clusters in subdir
Default: 100
-K_deque_size <Integer>
Size of subcluster deque
Default: 20
-K_deque_level <Integer>
Provide deque in top level
Default: 1
-K_redundant <Boolean>
Keep all the higher level center structure in sub-pools
Default: true
-K_not_fit_xyz <Boolean>
Do not rotate xyz when calculate rmsd
Default: false
-K_save_headers <Boolean>
Save headers in silent file
Default: false
-score_diff_cut <Real>
score difference cut for RNA and SWA clustering
Default: 1000000.0
-auto_tune <Boolean>
autotune rmsd for clustering between 0.1A up to 2.0A, for SWA clusterer
Default: false
-cm <Boolean>
cm option group
-sanitize <Boolean>
sanitize option group
-num_fragments <Integer>
Use the top k fragments at each position during sanitization
Default: 25
-cst_weight_pair <Real>
atom_pair_constraint weight
Default: 1.0
-cst_weight_coord <Real>
coordinate_constraint weight
Default: 1.0
-start_models_only <Boolean>
Make starting models only!
Default: false
-aln_format <String>
No description
Default: "grishin"
-recover_side_chains <Boolean>
recover side-chains
Default: false
-steal_extra_residues <FileVector>
list of template extra residues (ie ligands) to add to query pose in comparative modeling
-loop_mover <String>
No description
Default: "quick_ccd"
-loop_close_level <Integer>
level of aggressiveness to use in closing loops. The integers that follow flags specify how aggressively loops are rebuilt. Each option implies all non-zero levels below it, so that loop_close_level 2 implies level 1 as well. Meaning of the options are: NO_REBUILD 0 don't rebuild loops at all REBUILD_UNALIGNED 1 rebuild loops around unaligned regions REBUILD_CHAINBREAK 2 rebuild loops around chainbreaks REBUILD_EXHAUSTIVE 3 rebuild loops around regions with a chainbreak until no chainbreaks remain
Default: 0
-min_loop_size <Integer>
Minimum size of loops to remodel when building threading models.
Default: 5
-max_loop_rebuild <Integer>
Maximum number of times to try to rebuild a loop before giving up.
Default: 10
-loop_rebuild_filter <Real>
Maximum score a structure must have after loop rebuilding.
Default: 0
-aln_length_filter_quantile <Real>
Only use alignment lengths longer than the Xth quantile. e.g. setting this to 0.75 will only use the 25% longest alignments
Default: 0.0
-aln_length_filter <Integer>
Only use alignment longer or equal to this length
Default: -1
-seq_score <StringVector>
sequence-based scoring scheme used for generating alignments
Default: utility::vector1<std::string>(1,"Simple")
-aligner <String>
algorithm for making sequence alignments
-min_gap_open <Real>
gap opening penalty for sequence alignments (usually negative)
Default: -2.0
-max_gap_open <Real>
gap opening penalty for sequence alignments (usually negative)
Default: -2.0
-min_gap_extend <Real>
gap extension penalty for sequence alignments (usually negative)
Default: -0.2
-max_gap_extend <Real>
gap extension penalty for sequence alignments (usually negative)
Default: -0.2
-nn <Integer>
number of neighbors to include in constraint derivation
Default: 500
-ev_map <FileVector>
Input file that maps pdbChains to blast e-values
-hh_map <FileVector>
Input file that maps pdbChains to hhsearch probabilities
-hybridize <Boolean>
hybridize option group
-template_list <File>
Input list of templates, constaints, cluster, and weights
-starting_template <IntegerVector>
Define starting templates
-realign_domains <Boolean>
domain parse and realign the starting templates
Default: true
-add_non_init_chunks <Boolean>
non chunks from templates other than the initial one
Default: false
-stage1_increase_cycles <Real>
Scale stage 1 cycles
Default: 1.0
-stage2_increase_cycles <Real>
Scale stage 2 cycles
Default: 1.0
-stage2min_increase_cycles <Real>
Scale minimizer cycles after stage 2
Default: 1.0
-stage1_probability <Real>
Probability of running stage 1, 0=never, 1=always
Default: 1.0
-stage1_weights <String>
weight for fold tree hybridize stage
Default: "score3"
-stage1_patch <String>
weight patch for fold tree hybridize stage
Default: ""
-skip_stage2 <Boolean>
skip cartesian fragment hybridize stage
Default: false
-no_global_frame <Boolean>
no global-frame fragment insertions
Default: false
-linmin_only <Boolean>
linmin only in stage 2
Default: false
-stage2_weights <String>
weight for cartesian fragment hybridize stage
Default: "score4_smooth_cart"
-stage2_patch <String>
weight patch for cartesian fragment hybridize stage
Default: ""
-relax <Integer>
if n==1, perform relax at end; if n>1 perform batch relax over n centroids
Default: 0
-frag_weight_aligned <Real>
Probability of fragment insertion in the aligned region
Default: 0.
-max_registry_shift <Integer>
maximum registry shift
Default: 0
-alignment_from_template_seqpos <Boolean>
alignment from template resSeq
Default: true
-alignment_from_chunk_mapping <IntegerVector>
alignment from secondary structure mapping
-realign_domains_stage2 <Boolean>
realign the starting templates to the pose after stage1
Default: false
-frag_1mer_insertion_weight <Real>
weight for 1mer fragment insertions where fragments are not allowed vs. template chunk insertions in stage1
Default: 0.0
-small_frag_insertion_weight <Real>
weight for small fragment insertions where large fragments are not allowed vs. template chunk insertions in stage1
Default: 0.0
-big_frag_insertion_weight <Real>
weight for big fragment insertions vs. template chunk insertions in stage1
Default: 0.5
-auto_frag_insertion_weight <Boolean>
automatically set the weight for fragment insertions vs. template chunk insertions in stage1
Default: true
-stage1_1_cycles <Integer>
Number of cycles for ab initio stage 1 in Stage1
Default: 2000
-stage1_2_cycles <Integer>
Number of cycles for ab initio stage 2 in Stage1
Default: 2000
-stage1_3_cycles <Integer>
Number of cycles for ab initio stage 3 in Stage1
Default: 2000
-stage1_4_cycles <Integer>
Number of cycles for ab initio stage 4 in Stage1
Default: 400
-stage2_temperature <Real>
Monte Carlo temperature in the stage2
Default: 2.0
-stage1_4_cenrot_score <String>
Switch to cenrot model in stage1_4
Default: "score_cenrot_cm_stage1_4.wts"
-contactMap <Boolean>
contactMap option group
-prefix <String>
Prefix of contactMap filename
Default: "contact_map_"
-distance_cutoff <Real>
Cutoff Backbone distance for two atoms to be considered interacting
Default: 10.0
-energy_cutoff <Real>
Energy_Cutoff (percentage value - only affecting silent file input)
Range: 0.0-1.0
Default: 1.0
-region_def <String>
Region definition for comparison eg: 1-10:20-30,40-50,A:ligand=X
Default: ""
-row_format <Boolean>
Flag whether to output in row instead of matrix format
Default: false
-distance_matrix <Boolean>
Output a distance matrix instead of a contact map
Default: false
-cp <Boolean>
cp option group
-cutoff <Real>
designable neighbor cutoff
Default: 16
-relax_sfxn <String>
score function for final relaxation step
Default: "score12_full"
-pack_sfxn <String>
score function for mutational trials
Default: "gauss"
-minimizer_score_fxn <String>
score function for initial minimization
Default: "score12_full"
-output <String>
file where we want to dump the final pose
Default: "final_mutant.pdb"
-ncycles <Integer>
how many cycles to run refinement for
Default: 0
-max_failures <Integer>
how many failures to tolerate at each iteration before quitting
Default: 1
-print_reports <Boolean>
print reports to text file?
Default: false
-vipReportFile <String>
File to print reports to
Default: "reports.txt"
-exclude_file <String>
Optional input file to specify positions that should not be mutated
Default: "cp_excludes"
-relax_mover <String>
relax w/o constraints=relax, w constraints=cst_relax
Default: "relax"
-skip_relax <Boolean>
Skip relax step... may reduce accurate identification of mutations
Default: false
-local_relax <Boolean>
Limit relax step to neighbors
Default: false
-print_intermediate_pdbs <Boolean>
Output a pdb file for each consecutive mutation
Default: false
-use_unrelaxed_starting_points <Boolean>
For subsequent iterations, uses mutation before relaxation
Default: false
-easy_vip_acceptance <Boolean>
For all iterations, use initial energy for acceptance test
Default: false
-cryst <Boolean>
cryst option group
-mtzfile <String>
mtz file
-crystal_refine <Boolean>
Turns on crystal-refinement-specific options
Default: false
-csa <Boolean>
csa option group
-useZ <Boolean>
Use absolute zaxis for scoring csa
-cutoutdomain <Boolean>
cutoutdomain option group
-start <Integer>
start residue
Default: 1
-end <Integer>
end residue
Default: 2
-cyclization <Boolean>
cyclization option group
-chains_to_cyclize <IntegerVector>
The chain number to cyclize
-num_min_rebuild <Integer>
The number of time to iterate between minimization and rebuilding the connection dependant atom positions
Default: 3
-dc <Boolean>
dc option group
-useZ <Boolean>
Use absolute zaxis for scoring dc
-ddg <Boolean>
ddg option group
-opt_input_structure <Boolean>
No description
Default: false
-pack_until_converge <Boolean>
No description
Default: false
-no_constraints <Boolean>
No description
Default: false
-use_rotamer_constraints_to_native <Boolean>
No description
Default: false
-suppress_checkpointing <Boolean>
boinc specific options to suppress checkpointing behavior
Default: false
-wt_only <Boolean>
option added to minirosetta app in order to produce only refinement in wt structures
-mut_only <Boolean>
options added to minirosetta app in order to produce refinement in only mutant structure
-output_silent <Boolean>
No description
-minimization_scorefunction <String>
No description
-minimization_patch <String>
No description
-min_cst <Boolean>
Following sidechain optimization in the packer, should we then proceed to minimize the backbone at all. Constraints will be used to keep the structure from moving too far.
Default: true
-lowest_x_decoys <Integer>
No description
-local_opt_only <Boolean>
No description
Default: false
-print_per_res_diff <Boolean>
No description
Default: false
-mean <Boolean>
No description
-min <Boolean>
No description
-no_bb_movement <Boolean>
No description
Default: false
-initial_repack <Boolean>
No description
Default: false
-interface_ddg <Integer>
Calculate ddGs across an interface? Uses jump # specified for determining interface.
Default: 0
-ens_variation <Real>
No description
Default: 0.5
-sc_min_only <Boolean>
No description
Default: true
-min_cst_weights <String>
No description
Default: "talaris2013"
-opt_radius <Real>
No description
Default: 8.0
-output_dir <String>
No description
Default: "./"
-last_accepted_pose_dir <String>
No description
Default: "./"
-min_with_cst <Boolean>
Used in ensemble generation
Default: false
-temperature <Real>
because I really dont know what the monte carlo temperature should be set to
Default: 10
-ramp_repulsive <Boolean>
set fa_rep to 0.1, 0.33 of original value when minimizing in the minimization phase following packing
Default: false
-mut_file <String>
alternate specification for mutations. File format described in fix_bb_monomer_ddg.cc above the read_in_mutations function
-out_pdb_prefix <String>
specifies the prefix assigned to output so that no overwriting happens
-constraint_weight <Real>
because that other option isnt working
Default: 1.0
-harmonic_ca_tether <Real>
default CA tether for harmonic constraints
Default: 2.0
-iterations <Integer>
specifies the number of iterations of refinement
Default: 20
-out <String>
create output file of predicted ddgs
Default: "ddg_predictions.out"
-debug_output <Boolean>
specify whether or not to write a whole bunch of debug statements to standard out
Default: false
-dump_pdbs <Boolean>
specify whether or not to dump repacked wild-type and mutant pdbs
Default: true
-weight_file <String>
specifies the weight-files to be used in calculations
Default: "ddg.wts"
-DenovoProteinDesign <Boolean>
DenovoProteinDesign option group
-redesign_core <Boolean>
redesign core of pdb
Default: false
-redesign_loops <Boolean>
redesign loops of pdb
Default: false
-redesign_surface <Boolean>
redesign surface of pdb
Default: false
-redesign_complete <Boolean>
complete redesign of pdb
Default: false
-optimize_loops <Boolean>
do serious loop modeling at the end of designrelax mover
-secondary_structure_file <File>
has fasta file format - describes secondary structure of desired target with H/C/E
-hydrophobic_polar_pattern <File>
has fasta file format - describes hydrophobic(B) polar(P) pattern
-use_template_sequence <Boolean>
use the template pdbs sequence when creating starting structures
Default: false
-use_template_topology <Boolean>
use templates phi/psi in loops and begin/end helix/sheet generate only template like starting structures
Default: false
-create_from_template_pdb <File>
create starting structure from a template pdb, follow with pdb name
-create_from_secondary_structure <Boolean>
create starting structure from a file that contains H/C/E to describe topology or B/P pattern, has fasta file format
Default: false
-dna <Boolean>
dna option group
-specificity <Boolean>
specificity option group
-exclude_dna_dna <Boolean>
No description
Default: true
-params <RealVector>
vector of real-valued params
-frag_files <FileVector>
files to collect frags from
-only_repack <Boolean>
No description
Default: false
-design_DNA <Boolean>
No description
Default: false
-soft_rep <Boolean>
No description
Default: false
-dump_pdbs <Boolean>
No description
Default: false
-fast <Boolean>
No description
Default: false
-randomize_motif <Boolean>
No description
Default: false
-Wfa_elec <Real>
No description
Default: 0
-Wdna_bs <Real>
No description
Default: 0
-Wdna_bp <Real>
No description
Default: 0
-minimize_tolerance <Real>
No description
Default: 0.001
-weights_tag <String>
No description
-weights_tag_list <String>
No description
-min_type <String>
No description
Default: "dfpmin"
-mode <String>
No description
-score_function <String>
No description
-pre_minimize <Boolean>
No description
Default: false
-post_minimize <Boolean>
No description
Default: false
-pre_pack <Boolean>
No description
Default: false
-nloop <Integer>
No description
Default: 20
-n_inner <Integer>
No description
-n_outer <Integer>
No description
-nstep_water <Integer>
No description
Default: 0
-moving_jump <Integer>
No description
Default: 0
-motif_begin <Integer>
No description
Default: 0
-motif_size <Integer>
No description
Default: 0
-pdb_pos <StringVector>
list of one or more positions in the input pdb, eg: -pdb_pos 125:A 127:A 4:C
Default: ""
-methylate <StringVector>
list of one or more positions in the input pdb to be methylated, eg: -methylate 125:A 127:A 4:C
Default: ""
-design <Boolean>
design option group
-output_unbound_pdb <Boolean>
write out an unbound pdb if doing binding score calculations
Default: false
-z_cutoff <Real>
distance along DNA-axis from designing DNA bases to allow amino acids to design
Range: 0-
Default: 3.5
-protein_scan <String>
single-residue scanning of protein residue types for binding and specificity scores
Default: "ACDEFGHIKLMNPQRSTVWY"
-checkpoint <String>
write/read checkpoint files for higher-level protocols that proceed linearly for long periods of time. Provide a checkpoint filename after this option.
Default: ""
-minimize <Boolean>
Perform minimization in DNA design mode.
Default: false
-dna_defs <StringVector>

Default: ""
-dna_defs_file <String>

Default: ""
-nopdb <Boolean>
use this flag to disable pdb output
Default: false
-designable_second_shell <Boolean>
No description
Default: false
-base_contacts_only <Boolean>
No description
Default: false
-probe_specificity <Integer>
Rapidly estimate the explicit specificity of DNA designs during fixed-backbone repacking
Default: 1
-reversion_scan <Boolean>
Try to revert spurious mutations after designing
Default: false
-binding <Boolean>
compute a protein-DNA binding energy
Default: false
-Boltz_temp <Real>
temperature for Boltzmann calculations
Default: 0.6
-repack_only <Boolean>
Do not allow protein sequences to mutate arbitrarily
Default: false
-sparse_pdb_output <Boolean>
Output only coordinates that change relative to the input structure
Default: false
-specificity <Boolean>
specificity option group
-output_structures <Boolean>
output structures for each sequence combination
Default: false
-include_dna_potentials <Boolean>
include DNA potentials in calculations of DNA sequence specificity
Default: false
-reversion <Boolean>
reversion option group
-dscore_cutoff <Real>
limit for acceptable loss in energy
Default: 1.5
-dspec_cutoff <Real>
limit for acceptable loss in specificity
Default: -0.05
-kick_relax <Boolean>
Add relax step at the end of symmetric docking
Default: false
-docking <Boolean>
Docking option group
-view <Boolean>
Decide whether to use the viewer (graphical) or not
Default: false
-no_filters <Boolean>
Toggle the use of filters
Default: false
-design_chains <StringVector>
Pass in the one-letter chain identifiers, separated by space, for each chain to design: -design_chains A B
-recover_sidechains <File>
usually side-chains are taken from the input structure if it is fullatom - this overrides this behavior and takes sidechains from the pdb-file
-partners <String>
defines docking partners by ChainID, example: docking chains L+H with A is -partners LH_A
Default: "_"
-docking_local_refine <Boolean>
Do a local refinement of the docking position (high resolution)
Default: false
-low_res_protocol_only <Boolean>
Run only low resolution docking, skip high resolution docking
Default: false
-randomize1 <Boolean>
Randomize the first docking partner.
Default: false
-randomize2 <Boolean>
Randomize the second docking partner.
Default: false
-use_ellipsoidal_randomization <Boolean>
Modify docking randomization to use ellipsoidal rather than spherical method.
Default: false
-spin <Boolean>
Spin a second docking partner around axes from center of mass of partner1 to partner2
Default: false
-dock_pert <RealVector>
Do a small perturbation with partner two: -dock_pert ANGSTROMS DEGREES. Good values for protein docking are 3 A and 8 deg.
-uniform_trans <Real>
No description
-center_at_interface <Boolean>
Perform all initial perturbations with the center of rotation at the interface between partners instead of at the center of mass of the oppposite partner.
Default: false
-dock_mcm_first_cycles <Integer>
Perfrom 4 cycles to let the filter decide to continue.
Default: 4
-dock_mcm_second_cycles <Integer>
If the first cycle pass the fliter, continue 45 cycles.
Default: 45
-docking_centroid_outer_cycles <Integer>
Outer cycles during cking rigid body adaptive moves.
Default: 10
-docking_centroid_inner_cycles <Integer>
Inner cycles during docking rigid body adaptive moves.
Default: 50
-dock_min <Boolean>
Minimize the final fullatom structure.
Default: false
-flexible_bb_docking <String>
How to do flexible backbone docking, if at all. Choices include fixedbb, ccd, alc, and backrub.
Default: "fixedbb"
-flexible_bb_docking_interface_dist <Real>
Distance between chains required to define a residue as having flexible backbone (ie. loop).
Default: 10.0
-ensemble1 <String>
turns on ensemble mode for partner 1. String is multi-model pdb file
Default: ""
-ensemble2 <String>
turns on ensemble mode for partner 2. String is multi-model pdb file
Default: ""
-dock_mcm_trans_magnitude <Real>
The magnitude of the translational perturbation during mcm in docking.
Default: 0.1
-dock_mcm_rot_magnitude <Real>
The magnitude of the rotational perturbation during mcm in docking.
Default: 5.0
-minimization_threshold <Real>
Threhold for Rosetta to decide whether to minimize jump after a rigid_pert
Default: 15
-temperature <Real>
Temperature setting for the mc object during rigid-body docking
Default: 0.8
-repack_period <Integer>
full repack period during dockingMCM
Default: 8
-extra_rottrial <Boolean>
extra rotamer trial after minimization
Default: false
-dock_rtmin <Boolean>
does rotamer trials with minimization, RTMIN
Default: false
-sc_min <Boolean>
does sidechain minimization of interface residues
Default: false
-norepack1 <Boolean>
Do not repack the side-chains of partner 1.
Default: false
-norepack2 <Boolean>
Do not repack the side-chains of partner 2.
Default: false
-bb_min_res <IntegerVector>
Minimize backbone at these positions.
-sc_min_res <IntegerVector>
Minimize backbone at these positions.
-dock_ppk <Boolean>
docking prepack mode
Default: false
-max_repeats <Integer>
If a decoy does not pass the low- and high-resolution filters, how many attempts to make before failur
Default: 1000
-dock_lowres_filter <RealVector>
manually sets the lowres docking filter: -dock_lowres_filter <INTERCHAIN_CONTACT cutoff>=""> <INTERCHAIN_VDW cutoff>=""> <RESTRAINT cutoff>="">. Default values for protein docking are 10.0 and 1.0
-multibody <IntegerVector>
List of jumps allowed to move during docking
-ignore_default_docking_task <Boolean>
Allows the user to define another task to give to Docking and will ignore the default DockingTask. Task will default to designing everything if no other TaskFactory is given to docking.
Default: false
-low_patch <String>
Name of weights patch file (without extension .wts) to use during rigid body
-high_patch <String>
Name of weights patch file (without extension .wts) to use during docking
-high_min_patch <String>
Name of weights patch file (without extension .wts) to use during
-pack_patch <String>
Name of weights patch file (without extension .wts) to use during packing
-use_legacy_protocol <Boolean>
Use the legacy high resolution docking algorithm for output compatibility.
Default: false
-docklowres_trans_magnitude <Real>
The magnitude of the translational perturbation during lowres in docking.
Default: 0.7
-docklowres_rot_magnitude <Real>
The magnitude of the rotational perturbation during lowres in docking.
Default: 5.0
-ligand <Boolean>
docking:ligand option group
-protocol <String>
Which protocol to run?
Default: "abbreviated"
-soft_rep <Boolean>
Use soft repulsive potential?
Default: false
-tweak_sxfn <Boolean>
Apply default modifications to the score function?
Default: true
-old_estat <Boolean>
Emulate Rosetta++ electrostatics? (higher weight, ignore protein-protein)
Default: false
-random_conformer <Boolean>
Start from a random ligand rotamer chosen from the library
Default: false
-improve_orientation <Integer>
Do N cycles of randomization to minimize clashes with backbone
-mutate_same_name3 <Boolean>
Allow ligand to 'design' to residue types with same name3? Typically used for protonation states / tautomers.
Default: false
-subset_to_keep <Real>
When selecting a subset of ligand poses, what fraction (number if > 1.0) to keep?
Default: 0.05
-min_rms <Real>
When selecting a subset of ligand poses, all must differ by at least this amount.
Default: 0.8
-max_poses <Integer>
When selecting a subset of ligand poses, select as most this many.
Default: 50
-minimize_ligand <Boolean>
Allow ligand torsions to minimize?
Default: false
-harmonic_torsions <Real>
Minimize with harmonic restraints with specified stddev (in degrees)
Default: 10.0
-use_ambig_constraints <Boolean>
Use ambiguous constraints to restrain torsions instead of adding and removing constraints
Default: false
-shear_moves <Integer>
Do N pseudo-shear moves on ligand torsions per MCM cycle
Default: 0
-minimize_backbone <Boolean>
Allow protein backbone to minimize? Restrained except near ligand.
Default: false
-harmonic_Calphas <Real>
Minimize with harmonic restraints with specified stddev (in Angstroms)
Default: 0.2
-tether_ligand <Real>
Restrain ligand to starting point with specified stddev (in Angstroms)
-start_from <RealVector>
One or more XYZ locations to choose for the ligand: -start_from X1 Y1 Z1 -start_from X2 Y2 Z2 ...
-option_file <String>
Name of Ligand Option File for use with multi_ligand_dock application
-grid <Boolean>
docking:ligand:grid option group
-grid_kin <File>
Write kinemage version of generated grid to named file
-grid_map <File>
Write grid to named file as electron density in BRIX (aka `O'-map) format
-DomainAssembly <Boolean>
DomainAssembly option group
-da_setup <Boolean>
run DomainAssembly setup routine
Default: false
-da_setup_option_file <File>
input list of pdbs and linker sequences
Default: "--"
-da_setup_output_pdb <File>
PDB file output by DomainAssemblySetup
Default: "--"
-da_linker_file <File>
input file with linker definitions
Default: "--"
-da_require_buried <File>
Input file containing residues to be buried in the domain interface
Default: "--"
-da_start_pdb <File>
input pdb for linker optimization
Default: "--"
-run_fullatom <Boolean>
Run fullatom stage of the protocol
Default: false
-run_centroid <Boolean>
Run centroid stage of the protocol
Default: false
-run_centroid_abinitio <Boolean>
Run centroid abinitio stage of the protocol
Default: true
-da_nruns <Integer>
number of runs
Default: 1
-da_start_pdb_num <Integer>
starting number for output pdb files
Default: 1
-da_linker_file_rna <File>
input file with moveable RNA definitions
Default: "--"
-residues_repack_only <String>
Residues not to be redesigned under any circumstances
-da_eval_pose_map <File>
input file that maps pose coordinates to structurally related positions of native pose
-edensity <Boolean>
edensity option group
-debug <Boolean>
No description
Default: false
-mapfile <String>
No description
-mapreso <Real>
No description
Default: 0.0
-grid_spacing <Real>
No description
Default: 0.0
-centroid_density_mass <Real>
No description
Default: 0.0
-sliding_window <Integer>
No description
Default: 1
-cryoem_scatterers <Boolean>
No description
Default: false
-force_apix <Real>
force pixel spacing to take a particular value
Default: 0.0
-fastdens_wt <Real>
wt of fast edens score
Default: 0.0
-fastdens_params <RealVector>
parameters for fastdens scoring
-legacy_fastdens_score <Boolean>
use the pre-June 2013 normalization for scoring
Default: false
-sliding_window_wt <Real>
wt of edens sliding-window score
Default: 0.0
-score_sliding_window_context <Boolean>
when using sl. win. density fit, include neighbor atoms (slows trajectory)
Default: false
-whole_structure_ca_wt <Real>
wt of edens centroid (CA-only) scoring
Default: 0.0
-whole_structure_allatom_wt <Real>
wt of edens centroid (allatom) scoring
Default: 0.0
-debug_derivatives <Boolean>
calculate numeric derivatives for density terms and compare with analytical
Default: false
-realign <String>
how to initially align the pose to density
Default: "no"
-membrane_axis <String>
the membrane normal axis
Default: "Z"
-atom_mask <Real>
override default (=3.2A) atom mask radius to this value (hi-res scoring)
Default: 3.2
-atom_mask_min <Real>
override the 3 sigma minimum value which takes precedence over atom_mask value (hi-res scoring)
Default: 2.0
-ca_mask <Real>
override default (=6A) CA mask radius to this value (low-res scoring)
Default: 6.0
-score_symm_complex <Boolean>
If set, scores the structure over the entire symmetric complex; otherwise just use controlling monomer
Default: false
-sc_scaling <Real>
Scale sidechain density by this amount (default same as mainchain density)
Default: 1.0
-n_kbins <Integer>
Number of B-factor bins
Default: 1
-unmask_bb <Boolean>
Only include sidechain atoms in atom mask
Default: false
-els <Boolean>
els option group
-master_wu_per_send <Integer>
How many wu to send in one isend from master. Set to ~ (WU generated: slaves per master) ratio
Default: 1
-vars <String>
Any variables you want to pass to lua, semi colon separated, in the form: myvar=5
Default: ""
-script <File>
Path to the ElScript
Default: ""
-num_traj <Integer>
Number of trajectories
-traj_per_master <Integer>
Number of trajectories per master node
-shortest_wu <Integer>
Length of time of shortest wu in seconds, used for determining status request resend period. Err on the side of smaller times
Default: 60
-pool <Boolean>
Using pool node?
Default: false
-singlenode <Boolean>
Using singlenode role with mpi?
Default: false
-enzdes <Boolean>
enzdes option group
-checkpoint <String>
write/read checkpoint files to the desired filename.
Default: ""
-enz_score <Boolean>
prevent repacking in enzyme design calculation
Default: false
-enz_repack <Boolean>
prevent redesign in enzyme design calculation
Default: false
-cst_opt <Boolean>
pre design constraint minimization
Default: false
-cst_predock <Boolean>
docks a ligand relative the catalytic residue
Default: false
-trans_magnitude <Real>
rigid body translation in Angstrom
Default: 0.1
-rot_magnitude <Real>
rigid body rotation in deg
Default: 2
-dock_trials <Real>
number of docking trials
Default: 100
-cst_min <Boolean>
after design minimization, constraints turned off
Default: false
-cst_design <Boolean>
invokes actual design
Default: false
-design_min_cycles <Integer>
determines how many iterations of designing/minimizing are done during a design run
Default: 1
-make_consensus_mutations <Boolean>
Invokes mutations back to sequence profile consensus throughout whole protein in EnzdesFixBB protocol. sequence profile file must be specified through -in:pssm option.
Default: false
-bb_min <Boolean>
allows backbone of active site residues to move during cst_opt and cst_min. In the cst_opt stage, residue Cas will be constrained to their original positions.
Default: false
-bb_min_allowed_dev <Real>
distance by which Cas are allowed to move during backbone minimization before a penalty is assigned.
Default: 0.5
-loop_bb_min_allowed_dev <Real>
distance by which Cas are allowed to move during backbone minimization before a penalty is assigned. Applied only for loops as determined by DSSP.
Default: 0.5
-minimize_ligand_torsions <Real>
degrees by which ligand torsions are allowed to rotate before a penalty is assigned. Only those torsions which have diversity in the conformational ensemble are allowed this std dev. rest are constrained to 0.1
Default: 10.0
-minimize_all_ligand_torsions <Real>
allows constrained minimization of all ligand torsions using stddev.
Default: 10.0
-chi_min <Boolean>
allows chi values of active site residues to move during cst_opt and cst_min.
Default: false
-min_all_jumps <Boolean>
allows all jumps in the pose to minimize during cst_opt and cst_min. By default only ligand-associated jumps minimize
Default: false
-cst_dock <Boolean>
ligand docking after design. By default, constraints (except covalent connections will be turned off for this stage.
Default: false
-run_ligand_motifs <Boolean>
run ligand motif search and add motif rotamers to packer
Default: false
-enz_debug <Boolean>
invokes various debug routines around the enzdes code
Default: false
-cstfile <File>
file that contains all necessary constraints for an enzyme design calculation
Default: "constraints.cst"
-enz_loops_file <File>
file that contains definitions of loop regions
Default: "eloops.els"
-flexbb_protocol <Boolean>
triggers flexible backbone design
Default: false
-remodel_protocol <Boolean>
triggers remodel protocol design
Default: false
-kic_loop_sampling <Boolean>
Generate alternate loop conformations using KIC loop closure instead of backrub
Default: false
-dump_loop_samples <String>
yes/no? Create loop pdb files named loopreg_[regionid]_[whichsample].pdb for the chosen loop samples; if 'quit_afterwards' is given, then the program exits after all loops have been generated
Default: "no"
-fix_catalytic_aa <Boolean>
preventing catalytic aa from repacking
Default: false
-additional_packing_ligand_rb_confs <Integer>
Ligand Rotamers will be built at additional random rigid body positions during packing
Default: 0
-ex_catalytic_rot <Integer>
convenience option to use higher number of rotamers for catalytic residues. The chosen level will be applied to all chis of every catalytic residue.
Default: 1
-single_loop_ensemble_size <Integer>
number of conformations generated for each of the independent loops in a flexbb calculation
Default: 100
-loop_generator_trials <Integer>
number of trials of that the respective loop generator(backrub/kinematic kic) does in enzdes flexbb
Default: 200
-no_catres_min_in_loopgen <Boolean>
prevents minimization of catalytic residues when generating loop ensembles
Default: false
-mc_kt_low <Real>
low monte carlo limit for ensemble generation using backrub
Default: 0.6
-mc_kt_high <Real>
high monte carlo limit for ensemble generation using backrub
Default: 0.9
-min_cacb_deviation <Real>
Fragment uniqueness filter. On by default. Minimum CA/CB average deviation that at least one residue must have from all other already-included fragments for a new fragment to be included
Default: 0.3
-max_bb_deviation <Real>
Fragment smoothness filter. Off by default. Upper limit on the backbone average deviation a new fragment may have to its most-similar fragment that has already been included in the fragment set.
Default: 0.1
-max_bb_deviation_from_startstruct <Real>
Fragment native-proximity Filter. Always on. Maximum tolerated backbone average deviation from the starting backbone for a fragment that to be included in the fragment set.
Default: 1.5
-remodel_trials <Integer>
how often each loop is being remodeled in the enzdes_remodel mover
Default: 100
-remodel_secmatch <Boolean>
if constrained interactions are missing in the pose during remodel, the SecondaryMatcher will be used to try to find them in the remodeled region. very experimental at this point
Default: false
-dump_inverse_rotamers <Boolean>
in case of remodel secmatching against inverse rotamers, these rotamers will be dumped before the protocol starts for visual inspection by the user
Default: false
-remodel_aggressiveness <Real>
determines the aggressiveness with which a given loop is remodeled. legal values between 0 and 1, where 1 is aggressive and 0 conservative.
Default: 0.1
-favor_native_res <Real>
a bonus energy assigned to the native res during a design calculation
Default: 0.5
-detect_design_interface <Boolean>
automatically detect design/repack region around ligand(s)
Default: false
-include_catres_in_interface_detection <Boolean>
if option -detect_design_interface is active, invoking this option causes all residues that are within the specified cuts of any catalytic residue are also set to designing/repacking
Default: false
-arg_sweep_interface <Boolean>
Use protein-DNA design-like interface detection, involving generation of arginine rotamers at each position, checking to see if argininte can make interaction with ligand.
Default: false
-arg_sweep_cutoff <Real>
Interaction cutoff distance from arginine to ligand when performing arginine sweep interface detection.
Default: 3.7
-cut1 <Real>
option to specify redesign cutoff 1 in enzdes calculation
Default: 0.0
-cut2 <Real>
option to specify redesign cutoff 2 in enzdes calculation
Default: 0.0
-cut3 <Real>
option to specify repack cutoff 1 in enzdes calculation
Default: 10.0
-cut4 <Real>
option to specify repack cutoff 2 in enzdes calculation
Default: 10.0
-lig_packer_weight <Real>
specifies the weights for protein ligand interaction during packing (and only packing!! )
Default: 1.0
-no_unconstrained_repack <Boolean>
no unconstrained repacking after the design stage
Default: false
-secmatch_Ecutoff <Real>
the maximum constraint energy at which a residue is accepted in the secondary matcher
Default: 1.0
-change_lig <File>
Can be used with the secondary matching protocol if different incarnations of the ligand are used for design and primary matching. The file needs to contain information on what atoms to superimpose.
Default: "ligchange_file.txt"
-process_ligrot_separately <String>
In the EnzdesFixBB protocol, causes the protocol to be executed separately for all non_bb clashing ligand rotamers.
Default: "default_lig"
-start_from_random_rb_conf <Boolean>
In the EnzdesFixBB protocol, if there are additional ligand rigid body conformations available (from a multimodel pdb), a random one of these will be the starting point for the protocol.
Default: false
-bb_bump_cutoff <Real>
option to specify the maximum allowed backbone energie when replacing a new residue type
Default: 2.0
-sc_sc_bump_cutoff <Real>
option to specify the maximum allowed energy between two newly placed sidechains in the secondary matcher
Default: 2.0
-no_packstat_calculation <Boolean>
will determine whether the computationally intensive packstat calculation will be done at the end of a run
Default: false
-compare_native <String>
triggers comparison of every designed structure to its respective native pdb. the value of the option needs to be a directory path that contains all the native pdb files
Default: "./"
-final_repack_without_ligand <Boolean>
if a scorefile is requested, this option triggers every structure to be repacked without the ligand. the resulting structure will be output in a multimodel pdb, and differences in energy and rmsd are added to the scorefile.
Default: false
-dump_final_repack_without_ligand_pdb <Boolean>
If option -final_repack_without_ligand is active, this option will cause the repacked structure to be separately dumped.
Default: false
-parser_read_cloud_pdb <Boolean>
read cloud format PDB for enzdes in rosetta scripts
Default: false
-fast_loops <Boolean>
fast_loops option group
-window_accept_ratio <Real>
windows with more than x percent of good loops in fast-loop sampling are used for scored-sampling
Default: 0.01
-nr_scored_sampling_passes <Integer>
good windows go into scored-sampling N times
Default: 4
-nr_scored_fragments <Integer>
scored loops sampled per good window each pass
Default: 20
-min_breakout_good_loops <Integer>
stop doing scored sampling if N or more good loops have been found
Default: 5
-min_breakout_fast_loops <Integer>
stop doing fast sampling if N or more good loops have been found
Default: 80
-min_good_loops <Integer>
treat as failure if less good-loops than
Default: 0
-min_fast_loops <Integer>
treat as failure if less fast-loops than
Default: 3
-vdw_delta <Real>
accept as good loop if vdw-score < vdw-score-start+vdw-delta
Default: 0.5
-give_up <Integer>
if N scored_frag_attemps didnt give any good loop – jump out
Default: 1000
-chainbreak_max <Real>
accept only loops that have a maximum chainbreak score of... (sum of linear_chainbreak / chainbreak and overlap_chainbreak
Default: 0.2
-fragsample_score <File>
Scorefunction used durgin scored-frag sampling
Default: "loop_fragsample.wts"
-fragsample_patch <File>
Patch weights for scorefunction used during scored-frag sampling
-overwrite_filter_scorefxn <File>
force Scorefunction to be used during filter stage (instead last score of sampling protocol)
-patch_filter_scorefxn <File>
apply patch to Scorefunction used during filter stage
-filter_cst_file <File>
use these constraints to filter loops — additional to whatever is in pose already
-filter_cst_weight <Real>
weight for constraints versus normal score (might contain additional constraints)
Default: 1.0
-fast_relax_sequence_file <File>
use this FastRelax protocol for loop-selection
-fingerprint <Boolean>
fingerprint option group
-atom_radius_scale <Real>
Scale to shrink the radius of atom
Default: 0.9
-atom_radius_buffer <Real>
Value to subtract from all atomic radii, to match PocketGrid buffer thickness
Default: 1.0
-include_hydrogens <Boolean>
include hydrogen atoms for fingerprint
Default: false
-square_score <Boolean>
square the terms in DARC scoring function
Default: false
-set_origin <Integer>
option to set orgin: 0 to choose origin based on R(rugedness) value, 1 for protein_center, 2 for eggshell_bottom, 3 for vector form eggshell_plane closest to protein_center, 4 for vector form eggshell_plane distant to protein_center
Default: 0
-origin_res_num <Integer>
residue to be used as origin
Default: 0
-flexpack <Boolean>
flexpack option group
-annealer <Boolean>
annealer option group
-inner_iteration_scale <Real>
Scale up or down the number of inner iterations in the flexpack annealer
-outer_iteration_scale <Real>
Scale up or down the number of outer iterations in the flexpack annealer
-fixbb_substitutions_scale <Real>
Scale up or down the number of fixed-backbone rotamer substitutions in the flexpack annealer
-pure_movebb_substitutions_scale <Real>
Scale up or down the number of backbone moves
-rotsub_movebb_substitutions_scale <Real>
Scale up or down the number of rotamer substitions with backbone moves
-flexPepDocking <Boolean>
flexPepDocking option group
-params_file <String>
parameters file that describe the complex details, like anchor residues, etc.
-peptide_anchor <Integer>
Set the peptide anchor residue mannualy (instead of using the center of mass
Range: 1-
Default: 1
-receptor_chain <String>
chain-id of receptor protein
-peptide_chain <String>
chain-id of peptide protein
-pep_fold_only <Boolean>
Only fold a peptide, without docking (no input receptor is expected in this case).
Default: false
-lowres_abinitio <Boolean>
Do a preemptive ab-initio low-resolution peptide docking
Default: false
-lowres_preoptimize <Boolean>
Do a preemptive optimization in low resolution
Default: false
-flexPepDockingMinimizeOnly <Boolean>
Just do simple minimization on input structure
Default: false
-extend_peptide <Boolean>
start the protocol with the peptide in extended conformation
Default: false
-pep_refine <Boolean>
High-resolution peptide refinement over receptor surface, equivalent to the obsolete -rbMCM -torsionsMCM flags
Default: false
-rbMCM <Boolean>
Do rigid body mcm in the main loop of the protocol (obsolete)
Default: false
-torsionsMCM <Boolean>
Do torsions (small/shear mcm in the main loop of the protocol (obsolete)
Default: false
-peptide_loop_model <Boolean>
Do cycles of random loop modeling to peptide backbone
Default: false
-backrub_peptide <Boolean>
Adds a backrub stage to the protocol
Default: false
-boost_fa_atr <Boolean>
while ramping up the fa_rep, start from high atr and lower to normal
Default: true
-ramp_fa_rep <Boolean>
Whether to ramp the full-atom repulsive score during the protocol
Default: true
-ramp_rama <Boolean>
Whether to ramp the Ramachandran score during the protocol
Default: false
-flexpep_score_only <Boolean>
just reads in the pose and scores it
Default: false
-ref_startstruct <File>
Alternative start structure for scoring statistics, instead of the original start structure (useful as reference for rescoring previous runs)
-use_cen_score <Boolean>
when in score_only mode, uses centroid weights to score
Default: false
-design_peptide <Boolean>
Add a desing stage to each cycle of the RB-torsions perturbations
Default: false
-rep_ramp_cycles <Integer>
Number of cycles for the ramping up of repulsion term
Range: 0-
Default: 10
-mcm_cycles <Integer>
Number of cycles for the mcm procedures (rb/torsions)
Range: 0-
Default: 8
-random_phi_psi_preturbation <Real>
Size of random perturbation of peptide's phi/psi
Range: 0.0-
Default: 0.0
-smove_angle_range <Real>
Defines the perturbations size of small/sheer moves
Range: 0.0-
Default: 6.0
-min_receptor_bb <Boolean>
Whether to include protein backbone in minimization
Default: false
-random_trans_start <Real>
Size of random perturbation of peptide's rigid body translation
Range: 0.0-
Default: 0.0
-random_rot_start <Real>
Size of random perturbation of peptide's rigid body rotation
Range: 0.0-
Default: 0.0
-flexpep_prepack <Boolean>
Prepack an initial structure and exit
Default: false
-flexpep_noprepack1 <Boolean>
Do not repack the side-chains of partner 1 ( = globular protein).
Default: false
-flexpep_noprepack2 <Boolean>
Do not repack the side-chains of partner 2 ( = peptide).
Default: false
-score_filter <Real>
Only output decoys with scores lower than this filter.
Default: 10000.0
-hb_filter <Integer>
Only output decoys with more h-bonds than this filter.
Range: 0-
Default: 0
-hotspot_filter <Integer>
Only output decoys with more hotspots than this filter.
Range: 0-
Default: 0
-frag5 <String>
5-mer fragments for ab-initio flexPepDock
-frag9_weight <Real>
Relative weight of 9-mers in ab-initio
Range: 0-
Default: 0.1
-frag5_weight <Real>
relative weight of 5-mers in ab-initio
Range: 0-
Default: 0.25
-frag3_weight <Real>
Relative weight of 3-mers in ab-initio
Range: 0-
Default: 1.0
-pSer2Asp_centroid <Boolean>
convert pSer to Asp during centroid mode
Default: false
-pSer2Glu_centroid <Boolean>
convert pSer to Glu during centroid mode
Default: false
-dumpPDB_abinitio <Boolean>
dump PDB during Monte-Carlo ab-initio
Default: false
-dumpPDB_lowres <Boolean>
dump PDB during Monte-Carlo low-res
Default: false
-dumpPDB_hires <Boolean>
dump PDB during Monte-Carlo hi-res
Default: false
-FloppyTail <Boolean>
FloppyTail option group
-flexible_start_resnum <Integer>
starting residue for the flexible region, using PDB numbering
Default: 180
-flexible_stop_resnum <Integer>
stop residue for the flexible region, using PDB numbering. If unspecified, it assumes the end of the pose.
Default: 0
-flexible_chain <String>
chain ID for flexible region
Default: "C"
-shear_on <Real>
fraction of perturb moves when shear turns on (0.5 = halfway through)
Default: 1.0/3.0
-pair_off <Boolean>
turn off Epair electrostatics term. Used once for a simple side experiment, not meant for general use.
Default: false
-publication <Boolean>
output statistics used in publication. TURN OFF if not running publication demo.
Default: false
-C_root <Boolean>
Reroot the fold_tree to the C-terminus. If your flexible region is N-terminal, or closer to the first half of the pose, this will speed computation.
Default: false
-force_linear_fold_tree <Boolean>
Force a linear fold tree. Used in combination with C_root and reordering the chains in your input PDB to ensure you get exactly the right kinematics
Default: false
-debug <Boolean>
debug mode (extra checks and pdb dumps)
Default: false
-cen_weights <String>
Use a different/custom scorefunction for centroid step
-perturb_show <Boolean>
dump perturbed centroid pdbs as well as final results
Default: false
-perturb_cycles <Integer>
perturbation phase runs for <input> cycles
Default: 5
-perturb_temp <Real>
perturbation phase temperature for monte carlo
Default: 0.8
-refine_cycles <Integer>
refinement phase runs for <input> cycles
Default: 5
-refine_temp <Real>
refinement phase temperature for monte carlo
Default: 0.8
-refine_repack_cycles <Integer>
refinement phase runs repack every <input> cycles
Range: 2-
Default: 20
-short_tail <Boolean>
short_tail option group
-short_tail_fraction <Real>
what fraction of the flexible segment is used in the short-tail section of refinement (not compatible with non-terminal flexible regions)
Default: 1.0
-short_tail_off <Real>
fraction of refine cycles where movemap reverts to full tail (0.5 = halfway through)
Default: 0.0
-flxbb <Boolean>
flxbb option group
-view <Boolean>
viewing pose during protocol
-ncycle <Integer>
number of cycles of design and relax
-constraints_sheet <Real>
weight constraints between Ca atoms in beta sheet
-constraints_sheet_include_cacb_pseudotorsion <Boolean>
puts an additional constraint on two residues paired in a beta-sheet to ensure their CA-CB vectors are pointing the same way.
Default: false
-constraints_NtoC <Real>
weight constraints between N- and C- terminal CA atoms
-filter_trial <Integer>
number of filtering trial
-filter_type <String>
filter type name, currently only packstat is available
-blueprint <File>
blueprint file
-movemap_from_blueprint <Boolean>
viewing pose during protocol
-layer <String>
design core, boundary, and surface with different aa types
Default: "normal"
-fold_and_dock <Boolean>
fold_and_dock option group
-move_anchor_points <Boolean>
move the anchor points that define symmetric coordinate system during symmetry fragment insertion
Default: false
-set_anchor_at_closest_point <Boolean>
set the anchor points that define symmetric coordinate system to the nearest point between two consecutive chains during fragment insertion
Default: false
-rotate_anchor_to_x <Boolean>
rotate the anchor residue to the x-axis before applying rigid body transformations
Default: true
-trans_mag_smooth <Real>
translation perturbation size for smooth refinement
Default: 0.1
-rot_mag_smooth <Real>
rotational perturbation size for smooth refinement
Default: 1.0
-rb_rot_magnitude <Real>
rotational perturbation size for rigid body pertubations
Default: 8.0
-rb_trans_magnitude <Real>
translational perturbation size rigid body pertubations
Default: 3.0
-rigid_body_cycles <Integer>
number of rigid bosy cycles during fold and dock fragment insertion
Default: 50
-move_anchor_frequency <Real>
Frequency of slide-anchor moves
Default: 1.0
-rigid_body_frequency <Real>
The fraction of times rigid body cycles are applied during fragment assembly moves
Default: 0.2
-rigid_body_disable_mc <Boolean>
Dissallow moves to be accepted locally by MC criteria within the rigid body mover
Default: false
-slide_contact_frequency <Real>
The fraction of times subunits are slided together during fragment assembly moves
Default: 0.1
-fold_cst <Boolean>
fold_cst option group
-constraint_skip_rate <Real>
if e.g., 0.95 it will randomly select 5% if the constraints each round – full-cst score in extra column
Default: 0
-violation_skip_basis <Integer>
local skip_rate is viol/base
Default: 100
-violation_skip_ignore <Integer>
no skip for numbers below this level
Default: 10
-keep_skipped_csts <Boolean>
final score only with active constraints
Default: false
-no_minimize <Boolean>
No minimization moves in fold_constraints protocol. Useful for testing wheather fragment moves alone can recapitulate a given structure.
Default: false
-force_minimize <Boolean>
Minimization moves in fold_constraints protocol also if no constraints present
Default: false
-seq_sep_stages <RealVector>
give vector with sequence_separation after stage1, stage3 and stage4
Default: 0
-reramp_cst_cycles <Integer>
in stage2 do xxx cycles where atom_pair_constraint is ramped up
Default: 0
-reramp_start_cstweight <Real>
drop cst_weight to this value and ramp to 1.0 in stage2 – needs reramp_cst_cycles > 0
Default: 0.01
-reramp_iterations <Integer>
do X loops of annealing cycles
Default: 1
-skip_on_noviolation_in_stage1 <Boolean>
if constraints report no violations — skip cycles
Default: false
-stage1_ramp_cst_cycle_factor <Real>
spend x*<standard cycles>=""> on each step of sequence separation
Default: 0.25
-stage2_constraint_threshold <Real>
stop runs that violate this threshold at end of stage2
Default: 0
-ignore_sequence_seperation <Boolean>
usually constraints are switched on according to their separation in the fold-tree
Default: false
-no_recover_low_at_constraint_switch <Boolean>
dont recover low when max_seq_sep is increased
Default: false
-ramp_coord_cst <Boolean>
ramp coord csts just like chainbreak-weights during fold-cst
Default: false
-fold_from_loops <Boolean>
fold_from_loops option group
-native_ca_cst <Boolean>
derive constraints from the native topology
Default: false
-swap_loops <File>
pdb of the target loops
Default: "--"
-checkpoint <String>
write/read checkpoint files for nstruct. Provide a checkpoint filename after this option.
Default: ""
-ca_csts_dev <Real>
standard deviation allowed to each constraint
Default: 0.5
-add_relax_cycles <Integer>
additional relax cycles
Default: 2
-loop_mov_nterm <Integer>
Movable region inside the provided loop(nterm)
Default: 0
-loop_mov_cterm <Integer>
Moveable region inside the provided loop(cterm)
Default: 0
-ca_rmsd_cutoff <Real>
Filter the decoys to pass the relax-design stage
Default: 5.0
-res_design_bs <IntegerVector>
enumerate the residues to be designed within the fixed binding site
-clear_csts <File>
input loops file with ranges free of CA csts
Default: "--"
-output_centroid <Boolean>
output centroid structures befor the design stage
Default: false
-add_cst_loop <Boolean>
add CA csts of motif to constraint set
Default: false
-frags <Boolean>
frags option group
-filter_JC <Boolean>
Filter J-coupling values in the dynamic range
Default: false
-bounded_protocol <Boolean>
makes the picker use bounded protocol to select fragments. This is teh default behavior
Default: true
-keep_all_protocol <Boolean>
makes the picker use keep-all protocol to select fragments. The default is bounded protocol
Default: false
-quota_protocol <Boolean>
quota protocol implies the use of a QuotaCollector and a QuotaSelelctor, no matter what user set up by other flags.
Default: false
-nonlocal_pairs <Boolean>
identifies and outputs nonlocal fragment pairs.
Default: false
-fragment_contacts <Boolean>
identifies and outputs fragment contacts.
Default: false
-p_value_selection <Boolean>
the final fragment selection will b based on p-value rather than on a total score for the given fragment
Default: false
-n_frags <Integer>
number of fragments per position
Default: 200
-allowed_pdb <File>
provides a text file with allowed PDB chains (five characters per entry, e.g.'4mbA'). Only these PDB chains from Vall will be used to pick fragments
-ss_pred <StringVector>
provides one or more files with secondary structure prediction (PsiPred SS2 format) , to be used by secondary structure scoring and quota selector. Each file name must be followed by a string ID.
-spine_x <File>
provides phi and psi torsion angle predictions and solvent accessibility prediction from Spine-X
-depth <File>
provides residue depth values from DEPTH
-denied_pdb <File>
provides a text file with denied PDB chains (five characters per entry, e.g.'4mbA'). This way close homologs may be excluded from fragment picking.
-frag_sizes <IntegerVector>
sizes of fragments to pick from the vall
Default: ['9', '3', '1']
-write_ca_coordinates <Boolean>
Fragment picker will store CA Cartesian coordinates in output fragment files. By default only torsion coordinates are stored.
Default: false
-write_scores <Boolean>
Fragment picker will write scores in output fragment files.
Default: false
-annotate <Boolean>
read the annotation from the rosetta++ fragment file
Default: false
-nr_large_copies <Integer>
make N copies for each standard 9mer (or so) fragment
Default: 1
-n_candidates <Integer>
number of fragment candidates per position; the final fragments will be selected from them
Default: 200
-write_rama_tables <Boolean>
Fragment picker will spit out sequence specific ramachandran score tables for your viewing pleasure. These ramachandran tables are based on the secondary structure predictions fed into RamaScore, and you may occasionally want to look at what the program has defined.
Default: false
-rama_C <Real>
Constant in RamaScore equation, command line is for optimization tests
Default: 0.0
-rama_B <Real>
Constant in RamaScore equation, command line is for optimization tests
Default: 1.0
-sigmoid_cs_A <Real>
Constant in CSScore equation, command line is for optimization tests
Default: 2.0
-sigmoid_cs_B <Real>
Constant in CSScore equation, command line is for optimization tests
Default: 4.0
-seqsim_H <Real>
Secondary structure type prediction multiplier, for use in fragment picking
Default: 1.0
-seqsim_E <Real>
Secondary structure type prediction multiplier, for use in fragment picking
Default: 1.0
-seqsim_L <Real>
Secondary structure type prediction multiplier, for use in fragment picking
Default: 1.0
-rama_norm <Real>
Used to multiply rama table values after normalization, default (0.0) means use raw counts (unnormalized)
Default: 0.0
-describe_fragments <String>
Writes scores for all fragments into a file
Default: ""
-picking_old_max_score <Real>
maximal score allowed for fragments picked by the old vall (used by RosettaRemodel).
Default: 1000000.0
-write_sequence_only <Boolean>
Fragment picker will output fragment sequences only. This option is for creating structure based sequence profiles using the FragmentCrmsdResDepth score.
Default: false
-output_silent <Boolean>
Fragment picker will output fragments into a silent file.
Default: false
-score_output_silent <Boolean>
Fragment picker will output fragments into a silent file. Scores of relaxed fragments are added to the silent file.
Default: false
-scoring <Boolean>
scoring option group
-config <File>
scoring scheme used for picking fragments
Default: ""
-profile_score <String>
scoring scheme used for profile-profile comparison
Default: "L1"
-picking <Boolean>
picking option group
-selecting_rule <String>
the way how fragments are selected from candidates, e.g. QuotaSelector of BestTotalScoreSelector
Default: "BestTotalScoreSelector"
-selecting_scorefxn <String>
in the case user chose BestTotalScoreSelector to be used, this option provides a custom scoring function to be used at the selection step
-quota_config_file <File>
provides a configuration file for quota selector
-query_pos <IntegerVector>
provide sequence position for which fragments will be picked. By default fragments are picked for the whole query sequence
-nonlocal <Boolean>
nonlocal option group
-relax_input <Boolean>
relax input before running protocol
-relax_input_with_coordinate_constraints <Boolean>
relax input with coordinate constraints before running protocol
-relax_frags_repeats <Integer>
relax repeats for relaxing fragment pair
-single_chain <Boolean>
non-local fragment pairs will be restricted to the same chain
-min_contacts_per_res <Real>
minimum contacts per residue in fragment to be considered a fragment pair
Default: 1.0
-max_ddg_score <Real>
maximum DDG score of fragment pair
-max_rmsd_after_relax <Real>
maximum rmsd of fragment pair after relax
-output_frags_pdbs <Boolean>
output non-local fragment pair PDBs
-output_idealized <Boolean>
output an idealized pose which can be used for generating a new VALL
-output_silent <Boolean>
output non-local fragment pairs silent file
Default: true
-contacts <Boolean>
contacts option group
-min_seq_sep <Integer>
minimum sequence separation between contacts
Default: 12
-dist_cutoffs <RealVector>
distance cutoffs to be considered a contact. contact counts will only be saved.
Default: ['9.0']
-centroid_distance_scale_factor <Real>
Scaling factor for centroid distance cutoffs.
Default: 1.0
-type <StringVector>
Atom considered for contacts
Default: utility::vector1<std::string>(1,"ca")
-neighbors <Integer>
number of adjacent residues to a contact for finding neighboring contacts
Default: 0
-output_all <Boolean>
output all contacts
Default: false
-ABEGO <Boolean>
ABEGO option group
-phi_psi_range_A <Real>
Further filter phi&psi during frag picking process in design
Default: 999.0
-holes <Boolean>
holes option group
-dalphaball <File>
The DAlaphaBall_surf program
-params <File>
File containing score parameters
Default: "holes_params.dat"
-h_mode <Integer>
include H's or no... see PoseBalls.cc
Default: 0
-water <Boolean>
include water or no
Default: false
-make_pdb <Boolean>
make pdb with scores
Default: false
-make_voids <Boolean>
do separate SLOW void calculation
Default: false
-atom_scores <Boolean>
output scores for all atoms
Default: false
-residue_scores <Boolean>
output scores for all residues (avg over atoms)
Default: false
-minimize <String>
RosettaHoles params to use: decoy15, decoy25 or resl
Default: "decoy15"
-debug <Boolean>
dump debug output
Default: false
-hotspot <Boolean>
hotspot option group
-allow_gly <Boolean>
Allow glycines in hotspot hashing constraints?
Default: false
-allow_proline <Boolean>
Allow prolines in hotspot hashing constraints?
Default: false
-benchmark <Boolean>
Score existing interface?
Default: false
-residue <StringVector>
mini residue name3 to use for hotspot hashing
Default: utility::vector1<std::string>(1,"ALL")
-hashfile <File>
Existing hotspot hash file.
-target <File>
Target PDB of the hotspot hash. Used for both de novo hashing and making hash density maps.
-target_res <Integer>
Rosetta residue number of interest on the target PDB. Used for targeted hashing
-target_dist <Real>
Tolerated distance from the target residue. Used for targeted hashing
Default: 20
-density <File>
Filename to write unweighted hotspot density (compared to -target PDB).
-weighted_density <File>
Filename to write score weighted hotspot density (compared to -target PDB).
-rms_target <File>
Filename to write best rms of hotspot to target complex. Suitable for pymol data2b_res
-rms_hotspot <File>
Filename to write best rms of hotspot to target complex. Suitable for rms vs E scatter plots.
-rms_hotspot_res <Integer>
Rosetta residue # to use for calculating rms_hotspot.
-rescore <Boolean>
Rescore hotspots from -hashfile based on the supplied -target PDB.
Default: false
-threshold <Real>
Score threshold for hotspot accepts. Found hotspots must be better than or equal to threshold
Default: -1.0
-sc_only <Boolean>
Make backbone atoms virtual to find sidechain-only hotspots?
Default: true
-fxnal_group <Boolean>
Only use a stubs functional group for rmsd calculations.
Default: true
-cluster <Boolean>
Cluster stubset. Will take place before colonyE.
Default: false
-colonyE <Boolean>
Rescore hotspots from -hashfile based on colony energy.
Default: false
-length <Integer>
Length of hotspot peptide to use for hashing. Sidechain-containing group will be in the center.
Default: 1
-envhb <Boolean>
Use environment dependent Hbonds when scoring hotspots.
Default: false
-angle <Real>
Maximum allowed angle between stubCA, target CoM, and stubCB. Used to determine if stub is pointing towards target. Negative numbers deactivates this check (default)
Default: -1
-angle_res <Integer>
Residue to use for angle calculation from stubCA, <this option>="">, and stubCB. Used to determine if stub is pointing towards target. 0 uses the default, which is the targets center of mass
Default: 0
-indexed_structure_store <Boolean>
indexed_structure_store option group
-fragment_store <File>
Fragment store. [.h5] file
-lh <Boolean>
lh option group
-loopsizes <IntegerVector>
Which loopsizes to use
Default: ['10', '15', '20']
-num_partitions <Integer>
Number of partitions to split the database into
Default: 1
-db_path <Path>
Path to database
Default: ""
-exclude_homo <Boolean>
Use a homolog exclusion filter
Default: false
-bss <Boolean>
Use BinaryProteinSilentStruct instead of ProteinSilentStruct (needed for nonideal)
Default: false
-refstruct <String>
File with a target reference structure
Default: ""
-homo_file <String>
File containing homologs to exclude
Default: ""
-createdb_rms_cutoff <RealVector>
RMS cutoff used for throwing out similar fragments.
Default: ['0', '0', '0']
-min_bbrms <Real>
No description
Default: 20.0
-max_bbrms <Real>
No description
Default: 1400.0
-min_rms <Real>
No description
Default: 0.5
-max_rms <Real>
No description
Default: 4.0
-filter_by_phipsi <Boolean>
No description
Default: true
-max_radius <Integer>
No description
Default: 4
-max_struct <Integer>
No description
Default: 10
-max_struct_per_radius <Integer>
No description
Default: 10
-grid_space_multiplier <Real>
No description
Default: 1
-grid_angle_multiplier <Real>
No description
Default: 2.5
-skim_size <Integer>
No description
Default: 100
-rounds <Integer>
No description
Default: 100
-jobname <String>
Prefix (Ident string) !
Default: "default"
-max_lib_size <Integer>
No description
Default: 2
-max_emperor_lib_size <Integer>
No description
Default: 25
-max_emperor_lib_round <Integer>
No description
Default: 0
-library_expiry_time <Integer>
No description
Default: 2400
-objective_function <String>
What to use as the objective function
Default: "score"
-expire_after_rounds <Integer>
If set to > 0 this causes the Master to expire a structure after it has gone through this many cycles
Default: 0
-mpi_resume <String>
Prefix (Ident string) for resuming a previous job!
-mpi_feedback <String>
No description
Default: "no"
-mpi_batch_relax_chunks <Integer>
No description
Default: 100
-mpi_batch_relax_absolute_max <Integer>
No description
Default: 300
-mpi_outbound_wu_buffer_size <Integer>
No description
Default: 60
-mpi_loophash_split_size <Integer>
No description
Default: 50
-mpi_metropolis_temp <Real>
No description
Default: 1000000.0
-mpi_save_state_interval <Integer>
No description
Default: 1200
-mpi_master_save_score_only <Boolean>
No description
Default: true
-max_loophash_per_structure <Integer>
No description
Default: 1
-rms_limit <Real>
How to deal with returned relaxed structures
Default: 2.0
-centroid_only <Boolean>
false
Default: false
-write_centroid_structs <Boolean>
Output raw loophashed decoys as well as relaxed ones
Default: false
-write_all_fa_structs <Boolean>
Write out all structures returned from batch relax
Default: false
-sandbox <Boolean>
Sand box mode
Default: false
-create_db <Boolean>
Make database with this loopsize
Default: false
-sample_weight_file <File>
Holds the initial per residue sample weights
-radius_size <Real>
tune the radius for hypershell
Default: 2
-fragpdb <Boolean>
fragpdb option group
-out_path <String>
Path where pdbs are saved
Default: ""
-indexoffset <IntegerVector>
list of index offset pairs
Default: ['-1']
-bin <StringVector>
list of bin keys
Default: utility::vector1<std::string>()
-symfragrm <Boolean>
symfragrm option group
-pdblist <FileVector>
list of pdbs to be processed
-loopfcst <Boolean>
loopfcst option group
-coord_cst_weight <Real>
use coord constraints for template
Default: 0.0
-coord_cst_all_atom <Boolean>
use coord constraints on all atoms and not just CA
Default: false
-use_general_protocol <Boolean>
use the new machinery around classes KinematicXXX
Default: false
-coord_cst_weight_array <File>
use these weights (per seqpos) for coord cst in rigid regions
Default: ""
-dump_coord_cst_weight_array <File>
dump these weights (per seqpos) for coord cst in rigid regions
Default: ""
-LoopModel <Boolean>
LoopModel option group
-input_pdb <File>
input pdb file
Default: "LoopModel::input_pdb"
-make_rot_lib <Boolean>
make_rot_lib option group
-options_file <File>
path to make rot lib options file
-two_fold_symetry_135_315 <IntegerVector>
the chi number at which to apply two fold symetry across the 135/315 axis
-two_fold_symetry_0_180 <IntegerVector>
the chi number at which to apply two fold symetry across the 0/180 axis
-three_fold_symetry_90_210_330 <IntegerVector>
the chi number at which to apply two fold symetry across the 0/180 axis
-match <Boolean>
match option group
-lig_name <String>
Name of the ligand to be matched. This should be the same as the NAME field of the ligand's parameter file (the .params file)
-bump_tolerance <Real>
The permitted level of spherical overlap betweeen any two atoms. Used to detect collisions between the upstream atoms and the background, the upstream atoms and the downstream atoms, and the downstream atoms and the background
Default: 0.0
-active_site_definition_by_residue <File>
File describing the active site of the scaffold as a set of resid/radius pairs
-active_site_definition_by_gridlig <File>
File containing 1s and Os describing the volume of space for the active site. .gridlig file format from Rosetta++
-required_active_site_atom_names <File>
File listing the downstream-residue-atom names which must reside in the defined active site. Requires either the flag active_site_definition_by_residue or the flag active_site_definition_by_gridlig to be specified.
-grid_boundary <File>
File describing the volume in space in which the third orientation atom must lie
Default: ""
-geometric_constraint_file <File>
File describing the geometry of the downstream object relative to the upstream object
-scaffold_active_site_residues <File>
File with the residue indices on the scaffold that should be considered as potential launch points for the scaffold's active site. File format described in MatcherTask.cc in the details section of the initialize_scaffold_active_site_residue_list_from_command_line() method.
Default: ""
-scaffold_active_site_residues_for_geomcsts <File>
File which lists the residue indices on the scaffold to consider as potential launch points for the scaffold's active site for each geometric constraint; each constraint may have a separate set of residue ids. File format described in MatcherTask.cc in the details section of the initialize_scaffold_active_site_residue_list_from_command_line() method.
Default: ""
-euclid_bin_size <Real>
The bin width for the 3-dimensional coordinate hasher, in Angstroms
Default: 1.0
-euler_bin_size <Real>
The bin width for the euler angle hasher, in degrees
Default: 10.0
-consolidate_matches <Boolean>
Instead of outputting all matches, group matches and then write only the top -match::output_matches_per_group from each group.
Default: false
-output_matches_per_group <Integer>
The number of matches to output per group. Requires the -match::consolidate_matches flag is active.
Default: 10
-orientation_atoms <StringVector>
The three atoms, by name, on the downstream partner to use to describe its 6 dimensional coordinate; its position and orientation. Only usable when the downstream partner is a single residue. Exactly 3 atom names must be given. If these atoms are unspecified, the matcher will use the residues neighbor atom and two atoms bonded to the neighbor atom to define the orientation. The euclidean coordinate of the third orientation atom is used as the first the dimensions of the downstream residues 6D coordinate; the other three dimensions are the three euler angles described by creating a coordinate frame at orientation atom 3, with the z axis along the vector from orientation atom 2 to orientation atom 3, and the y axis lying in the plane with orientation atoms 1,2&3.
-output_format <String>
The format in which the matches are output
Default: "CloudPDB"
-match_grouper <String>
The parameters that matches are grouped according to by the MatchConsolidator or the CloudPDBWriter
Default: "SameSequenceAndDSPositionGrouper"
-grouper_downstream_rmsd <Real>
Maximum allowed rmsd between two orientations of the downstream pose to be considered part of the same group
Default: 1.5
-output_matchres_only <Boolean>
Whether to output the matched residues only or the whole pose for every match
Default: false
-geom_csts_downstream_output <IntegerVector>
For which of the geometric constraints the downstream residue/ligand will be output
Default: ['1']
-filter_colliding_upstream_residues <Boolean>
Filter the output matches if the hits induce a collision between the upstream residues
Default: true
-upstream_residue_collision_tolerance <Real>
The amount of atom overlap allowed between upstream residues in a match. If this is unspecified on the command line, then the value in the bump_tolerance option is used
Default: 0.0
-upstream_residue_collision_score_cutoff <Real>
The score cutoff for upstream residue pairs to use in the collision filter. Activating this cutoff uses the etable atr/rep/sol terms to evaluate residue-pair interactions instead of hard-sphere overlap detection
Default: 10.0
-upstream_residue_collision_Wfa_atr <Real>
The fa_atr weight to use in the upstream-collision filter; use in tandem with upstream_residue_collision_score_cutoff
Default: 0.8
-upstream_residue_collision_Wfa_rep <Real>
The fa_rep weight to use in the upstream-collision filter; use in tandem with upstream_residue_collision_score_cutoff
Default: 0.44
-upstream_residue_collision_Wfa_sol <Real>
The fa_sol weight to use in the upstream-collision filter; use in tandem with upstream_residue_collision_score_cutoff
Default: 0.0
-filter_upstream_downstream_collisions <Boolean>
Filter the output matches if the hits induce a collision between the upstream residues and the downstream pose
Default: true
-updown_collision_tolerance <Real>
The amount of atom overlap allowed between upstream and downstream atoms in a match. If this is unspecified on the command line, then the value in the bump_tolerance option is used
Default: 0.0
-updown_residue_collision_score_cutoff <Real>
The score cutoff for upstream/downstream residue pairs to use in the collision filter. Activating this cutoff uses the etable atr/rep/sol terms to evaluate residue-pair interactions instead of hard-sphere overlap detection
Default: 10.0
-updown_residue_collision_Wfa_atr <Real>
The fa_atr weight to use in the upstream-downstream-collision filter; use in tandem with updown_residue_collision_score_cutoff
Default: 0.8
-updown_residue_collision_Wfa_rep <Real>
The fa_rep weight to use in the upstream-downstream-collision filter; use in tandem with updown_residue_collision_score_cutoff
Default: 0.44
-updown_residue_collision_Wfa_sol <Real>
The fa_sol weight to use in the upstream-downstream-collision filter; use in tandem with updown_residue_collision_score_cutoff
Default: 0.0
-define_match_by_single_downstream_positioning <Boolean>
Enumerate combinations of matches where a single positioning of the downstream partner as well as the conformations of the upstream residues defines the match; it is significantly faster to enumerate unique matches when they are defined this way instead of enumerating the (combinatorially many) matches when a match is defined by n-geometric-constraint locations of the downstream partner. This faster technique for outputting matches is automatically chosen when the flag -match::output_format is PDB.
-ligand_rotamer_index <Integer>
Match with a particular conformation of the ligand; the index represents which conformation in the multi-model .pdb file specified in the ligand's .params file by the PDB_ROTAMERS field. The index of the first conformation in that file is 1; valid indices range from 1 to the number of entries in the multi-model .pdb file. If this command-line flag is not used, then the conformation of the ligand described by the ICOOR_INTERNAL lines of the ligand's .params file is used instead.
-enumerate_ligand_rotamers <Boolean>
Match with all ligand rotamers specified in the multi-model .pdb file specified in the ligand's .params file by the PDB_ROTAMERS field. This flag may not be used in combination with the match::ligand_rotamer_index flag. Geometry of the ligand rotamers in the .pdb file will be idealized to the .params file bond angles and lengths.
Default: true
-only_enumerate_non_match_redundant_ligand_rotamers <Boolean>
Only defined if enumerate_ligand_rotamers is true this option causes the matcher to determine which rotamers in the ligand rotamer library are redundant in terms of matching, meaning the atoms they're matched through are superimposable. after having subdivided the ligand rotamer library into match-redundant subgroups, the matcher will then only place the first nonclashing rotamer from each subgroup.
Default: true
-dynamic_grid_refinement <Boolean>
When too many hits land in the same 'connected component', requiring the enumeration of twoo many matches, refine the grid size to be smaller so that fewer matches have to be enumerated. This process works on individual connected components and is not applied to all regions of 6D. This is significantly more efficient than enumerating all matches, while allowing the grid size to remain large and the rotamer and external geometry to remain dense. (A connected component refers to
-build_round1_hits_twice <Boolean>
Memory saving strategy that avoids paying for the storage of all the round-1 hits and instead records only what 6D voxels those hits fall in to. Then the second round of matching proceeds storing only the hits that fall into the same voxels that the hits from the first round fell into. Then the matcher goes back and generates the first-round hits again, but only keeps the ones that land into the same voxels that hits from round 2 fell into. To be used, round 2 must also use the classic match algorithm (and must not use secondary matching).
Default: false

-matdes <Boolean>
matdes option group
-num_subs_building_block <Integer>
The number of subunits in the oligomeric building block
Default: 1
-num_subs_total <Integer>
The number of subunits in the target assembly
Default: 1
-pdbID <String>
The PDB ID
Default: "0xxx"
-prefix <String>
Prefix appended to output PDB files. Perhaps useful to describe the architecture, e.g., 532_3_...
Default: "pre_"
-radial_disp <RealVector>
Specify the radial displacement from the center of a closed point group assembly. Use with -in::olig_search::dump_pdb
-angle <RealVector>
Specify the angle by which a building block is rotated in a symmetrical assembly. Use with -in::olig_search::dump_pdb
-tag <String>
Four digit ID tag attached to a design model during design
  • -matdes:dock

-dock <Boolean>
dock option group
-neg_r <Real>
Specify whether radial displacement is positive or negative. 1 for negative, 0 for positive.
Default: 0
-dump_pdb <Boolean>
Dump a pdb of a particular docked configuration
Default: false
-dump_chainA_only <Boolean>
Only output chain A (the asymmetric unit) of the symmetrical assembly. Use with -in::olig_search::dump_pdb
Default: false
  • -matdes:design

-design <Boolean>
design option group
-contact_dist <Real>
CA-CA distance for defining interface residues
Default: 10.0
-grid_size_angle <Real>
The width of angle space to start design/minimize runs from, centered on the starting angle
Default: 1.0
-grid_size_radius <Real>
The width of radius space to start design/minimize runs from, centered on the starting radius
Default: 1.0
-grid_nsamp_angle <Integer>
The number of samples the rigid body grid is divided into in angle space
Default: 9
-grid_nsamp_radius <Integer>
The number of samples the rigid body grid is divided into in radius space
Default: 9
-fav_nat_bonus <Real>
Bonus to be awarded to native residues
Default: 0.0
  • -matdes:mutalyze

-mutalyze <Boolean>
mutalyze option group
-calc_rot_boltz <Boolean>
Specify whether to calculate RotamerBoltzmann probabilities or not
Default: 0
-ala_scan <Boolean>
Specify whether to calculate ddGs for alanine-scanning mutants at the designed interface
Default: 1
-revert_scan <Boolean>
Specify whether to calculate ddGs for reversion mutants at the designed interface
Default: 1
-min_rb <Boolean>
Specify whether to minimize the rigid body DOFs
Default: 1
  • -mc

-mc <Boolean>
mc option group
-log_scores_in_MC <Boolean>
Score each decoy during a simulation and output it to log; slows down run!
Default: false
-hierarchical_pool <String>
specify prefix in order to look for hierarchical pool
-read_structures_into_pool <File>
specify the silent-structs to create a hierarchy for lazy users
-convergence_check_frequency <Integer>
how often check for convergences in MC object?
Default: 100
-known_structures <File>
specify a filename of a silent-file containing known structures
Default: "known_structs.in"
-max_rmsd_against_known_structures <Real>
stop sampling if rmsd to a known-structure is lower than X
Default: 1.5
-excluded_residues_from_rmsd <IntegerVector>
residues that are not used for RMSD computation in pool
-heat_convergence_check <Integer>
jump out of current abinitio run if X unsuccesful mc-trials reached
Default: 0
  • -mh

-mh <Boolean>
mh option group
-motif_out_file <String>
file to dump ResPairMotifs to
Default: "default"
-harvest_motifs <FileVector>
files to harvest ResPairMotifs from
Default: "SPECIFY_ME_DUMMY"
-print_motifs <FileVector>
files to print ResPairMotifs from
Default: "SPECIFY_ME_DUMMY"
-dump_motif_pdbs <FileVector>
files to extract ResPairMotifs clusters from
Default: "SPECIFY_ME_DUMMY"
-merge_motifs <FileVector>
files to merge ResPairMotifs from
Default: "SPECIFY_ME_DUMMY"
-generate_reverse_motifs <Boolean>
keep only one motif per hash bin (for sepcified grid)
Default: false
-dump_input_pdb <FileVector>
files to dump biount interpretation from
Default: "SPECIFY_ME_DUMMY"
-xform_score_data <FileVector>
motif hash data for scoring
-xform_score_data_ee <FileVector>
motif hash data for scoring
-xform_score_data_eh <FileVector>
motif hash data for scoring
-xform_score_data_he <FileVector>
motif hash data for scoring
-xform_score_data_hh <FileVector>
motif hash data for scoring
-xform_score_data_sspair <FileVector>
motif hash data for scoring strand pairings
-input_motifs <FileVector>
motifs to score with
Default: "SPECIFY_ME_DUMMY"
-harvest_scores <FileVector>
get counts from ResPairMotif files and dump to binary counts file
Default: ""
-print_scores <File>
print a binary counts file
Default: ""
-dump_matching_motifs <FileVector>
pdb files to score
Default: "SPECIFY_ME_DUMMY"
-dump_matching_motifs_cutoff <Real>
rms cutoff
Default: 1.0
-score_across_chains_only <Boolean>
ignore intra-chain motifs
Default: false
-dump_motif_pdbs_min_counts <Integer>
min counts to dump
Default: 99999999
-hash_cart_size <Real>
dimensions of binned space
Default: 12.0
-hash_cart_resl <Real>
width of cartesian bin
Default: 0.8
-hash_angle_resl <Real>
width of euler angle bin
Default: 15.0
-harvest_motifs_min_hh_ends <Integer>
restrict to middle of hilix contacts
Default: 0
-harvest_scores_min_count <Integer>

Default: 0
-ignore_io_errors <Boolean>

Default: false
-motif_match_radius <Real>
width of euler angle bin
Default: 0.6
-merge_similar_motifs <RealVector>
give 3 hash params
  • -mh:score

-score <Boolean>
score option group
-noloops <Boolean>
ignore loop ss in scored structs
Default: true
-strand_pair_weight <Real>
ignore loop ss in scored structs
Default: 1.0
-min_contact_pairs <Real>
ignore loop ss in scored structs
Default: 0.0
-max_contact_pairs <Real>
ignore loop ss in scored structs
Default: 9e9
  • -mh:filter

-filter <Boolean>
filter option group
-filter_harvest <Boolean>
filter while harvesting
Default: true
-filter_io <Boolean>
filter while reading filter
Default: true
-restype <String>
allowed res types
Default: "ACDEFGHIKLMNPQRSTVWY"
-restype_one <String>
allowed res types need at least one
Default: "ACDEFGHIKLMNPQRSTVWY"
-not_restype <String>
disallowed res types
Default: "ACGP"
-not_restype_one <String>
disallowed res types at least one not
Default: "ACGP"
-seqsep <Integer>
min filter seqsep
Default: 0
-no_hb_bb <Boolean>
no bb hbonded
Default: false
-mindist2 <Real>
min CA-CA dist sq
Default: 0.0
-maxdist2 <Real>
max CA-CA dist sq
Default: 999999.0
-ss1 <String>
filter ss1
Default: ""
-ss2 <String>
filter ss2
Default: ""
-dssp1 <String>
filter dssp1
Default: ""
-dssp2 <String>
filter dssp2
Default: ""
-aa1 <String>
filter aa1
Default: ""
-aa2 <String>
filter aa2
Default: ""
-sasa <Real>
filter max sasa
Default: 999.0
-faatr <Real>
filter max faatr (default 999.0 = no filtering
Default: 999.0
-hb_sc <Real>
filter max hb_sc (default 999.0 = no filtering
Default: 999.0
-hb_bb_sc <Real>
filter max hb_bb_sc (default 999.0 = no filtering
Default: 999.0
-hb_bb <Real>
filter max hb_bb (default 999.0 = no filtering
Default: 999.0
-coorderr <Real>
filter max bfac coorderr = sqrt(B/8*pi**2)) (default 999.0 = no filtering)
Default: 999.0
-faatr_or_hbbb <Real>
filter require atr or hb (bb allowed) below thresh
Default: 999.0
-faatr_or_hb <Real>
filter require atr or hb below thresh
Default: 999.0
-noloops <Boolean>

Default: false
-oneloop <Boolean>

Default: false
-nodisulf <Boolean>

Default: false
  • -motifs

-motifs <Boolean>
motifs option group
-close_enough <Real>
4-atom rmsd cutoff beyond which you don't bother trying an inverse rotamer
Default: 1.0
-max_depth <Integer>
Maximum recursion depth - i.e., maximum number of motifs to incorporate
Default: 1
-keep_motif_xtal_location <Boolean>
used to dna_motif_collector - controls whether motifs are moved away from original PDB location (comparison is easier if they are moved, so that's default)
Default: false
-pack_score_cutoff <Real>
used in dna_motif_collector - fa_atr + fa_rep energy threshold for a two-residue interaction to determine if it is a motif
Default: -0.5
-hb_score_cutoff <Real>
used in dna_motif_collector - hbond_sc energy threshold for a two-residue interaction to determine if it is a motif
Default: -0.3
-water_score_cutoff <Real>
used in dna_motif_collector - h2o_hbond energy threshold for a two-residue interaction to determine if it is a motif
Default: -0.3
-pack_min_threshold <Real>
Used for motif extraction - packing scores below this value will cause a motif to be discarded
Default: -9999.0
-pack_max_threshold <Real>
Used for motif extraction - packing scores above this value will cause a motif to be discarded
Default: 9999.0
-hbond_min_threshold <Real>
Used for motif extraction - hbond scores below this value will cause a motif to be discarded
Default: -9999.0
-hbond_max_threshold <Real>
Used for motif extraction - hbond scores above this value will cause a motif to be discarded
Default: 9999.0
-elec_min_threshold <Real>
Used for motif extraction - fa_elec scores below this value will cause a motif to be discarded
Default: -9999.0
-elec_max_threshold <Real>
Used for motif extraction - fa_elec scores above this value will cause a motif to be discarded
Default: 9999.0
-duplicate_dist_cutoff <Real>
Value for determining whether a motif is different from others already in a library
Default: 1.0
-duplicate_angle_cutoff <Real>
Value for determining whether a motif is different from others already in a library
Default: 0.4
-motif_output_directory <String>
used in dna_motif_collector - path for the directory where all the collected motifs are dumped as 2-residue pdbs
-eliminate_weak_motifs <Boolean>
used to dna_motif_collector - controls whether only the top 1-2 motifs are counted for every protein position in a protein-DNA interface
Default: true
-duplicate_motif_cutoff <Real>
used in dna_motif_collector - RMSD cutoff for an identical base placed via a motif to see if that motif already exists in a motif library
Default: 0.2
-preminimize_motif_pdbs <Boolean>
used to dna_motif_collector - controls whether the input PDB structure sidechains and bb are minimized before motifs are collected
Default: false
-preminimize_motif_pdbs_sconly <Boolean>
used to dna_motif_collector - controls whether the input PDB structure sidechains are minimized before motifs are collected
Default: false
-place_adduct_waters <Boolean>
used to dna_motif_collector - whether or not adduct waters are placed before motifs are collected, there will be no water interaction calculated if this is false
Default: true
-list_motifs <FileVector>
File(s) containing list(s) of PDB files to process
-motif_filename <String>
File containing motifs
-file_prefix <String>
File containing motifs
Default: "motif"
-build_residue_file <String>
File containing the target positions for building and incorporating motifs
-motif_flexible_loop_file <String>
File containing the flexible loop definition
-residue_trim_file <String>
File a list of residues to trim to Ala before motif incorporation.
-BPData <String>
File containing BuildPosition specific motifs and/or rotamers
-list_dnaconformers <FileVector>
File(s) containing list(s) of PDB files to process
-target_dna_defs <StringVector>

Default: ""
-motif_build_defs <StringVector>

Default: ""
-motif_build_positions <IntegerVector>

-r1 <Real>
RMSD cutoff between motif anchor position and motif target position for allowing a particular motif rotamer to continue on to expand with DNA conformers
Range: 0-
Default: 4.5
-r2 <Real>
RMSD cutoff between motif anchor position and motif target position for accepting the motif
Range: 0-
Default: 1.1
-z1 <Real>
DNA motif specific: cutoff between motif target DNA position and standardized base for allowing a particular motif to continue on to expand with DNA conformers
Range: 0-
Default: 0.75
-z2 <Real>
DNA motif specific: cutoff between motif target DNA position and DNA conformer placed according to motif for accepting the pair of residues
Range: 0-
Default: 0.95
-dtest <Real>
DNA motif specific: cutoff between motif target DNA position and DNA conformer placed according to motif for accepting the pair of residues
Range: 0-
Default: 5.5
-rotlevel <Integer>
level of rotamer sampling for motif search
Range: 1-
Default: 5
-num_repacks <Integer>
number of cycles of dropping special_rot weight and design
Range: 0-
Default: 5
-minimize <Boolean>
whether or not to minimize the motifs toward the xtal structure DNA
Default: true
-minimize_dna <Boolean>
whether or not to minimize DNA after every round of design with special_rot weight dropping
Default: true
-run_motifs <Boolean>
whether or not to use motifs in DnaPackerMotif
Default: true
-expand_motifs <Boolean>
whether or not to use expand (use all types) motifs in DnaPackerMotif
Default: true
-aromatic_motifs <Boolean>
whether or not to use expand (use aromatic only types) motifs in DnaPackerMotif
Default: true
-dump_motifs <Boolean>
whether or not to output pdbs with the best rotamer/conformer for each motifs
Default: true
-quick_and_dirty <Boolean>
quick motif run to get a list of all possible motifs before doing a real run
Default: true
-special_rotweight <Real>
starting weight for the weight on motif rotamers
Default: -40.0
-output_file <String>
name of output file for all the best motifs and rotamers or for the dna_motif_collector it is the file where all the motifs are dumped
-data_file <String>
name of output file for any data about how many rotamers and motifs pass what tests, etc
-target_aa <String>
three letter code for the target amino acid for finding motifs
Default: "LEU"
-flex_sugar <Boolean>
whether or not to add the flexible sugar, not using PB way of adding options
Default: true
-clear_bprots <Boolean>
whether or not to clear the rotamers that were read in from a previous run and restart with only the motifs that were read in and the specified rotlevel
Default: true
-rots2add <Integer>
number of rotamers to add to design from the MotifSearch for each amino acid type
Range: 1-
Default: 100
-restrict_to_wt <Boolean>
restrict the motif search to finding motifs of the same amino acid as the starting pose, for homology modeling
Default: true
-rerun_motifsearch <Boolean>
setting the MotifSearch to run again, using the rotamers in the build position, most likely to change stringency or amino acid type on a second run
Default: true
-no_rotamer_bump <Boolean>
skip the bump check when making the rotamers that will be tested for motif interactions, makes code much slower, but it is advised to increase the max_rotbump_energy to at least 10.0 instead of the default of 5.0 if bump_check is being used
Default: false
-ligand_motif_sphere <Real>
option to specify radius of motif search around ligand
Default: 6.0
  • -ms

-ms <Boolean>
ms option group
-pop_from_ss <Integer>
generate starting sequence population based on single-state design results
Default: 0
-pop_size <Integer>
genetic algorithm population size
Default: 100
-generations <Integer>
number of genetic algorithm generations
Default: 20
-num_packs <Integer>
number of repack trials per sequence/state combination
Default: 1
-numresults <Integer>
number of top-fitness results to save for explicit reference at the end of multistate design
Default: 1
-anchor_offset <Real>
energy offset from the energy of single-state design toward the target state – used to generate an affinity anchor for fitness calculations
Default: 5.0
-Boltz_temp <Real>
thermodynamic temperature to use for specificity calculations
Default: 0.6
-mutate_rate <Real>
rate of mutation per position
Default: 0.5
-fraction_by_recombination <Real>
fraction of the population that should be generated by recombination during the evolution stage
Default: 0.5
  • -ms:checkpoint

-checkpoint <Boolean>
checkpoint option group
-prefix <String>
prefix to add to the beginning of checkpoint file names
Default: ""
-interval <Integer>
frequency with which the entity checkpoint is written
Default: 0
-gz <Boolean>
compress checkpoing files with gzip
Default: false
-rename <Boolean>
rename checkpoint files after genetic algorithm completes
Default: false
  • -nonlocal

-nonlocal <Boolean>
nonlocal option group
-chunks <File>
Decsribes how the structure is partitioned into chunks. Each residue must be present in 1 and only 1 chunk. Loop file format.
-randomize_missing <Boolean>
Randomize the coordinates of missing loops. This occurs often in broken-chain folding from a sequence alignment and template pdb. Default value is false to preserve existing behavior in ThreadingJobInputter
Default: false
  • -optE

-optE <Boolean>
optE option group
-load_from_silent <String>
load from silent instead of pdb - uses path of requested pdb to find silent file, each PDB needs to have all of its structures in its own folder (ie: 1agy/pdb_set.silent) - only works in optimize_decoy_discrimination
Default: "pdb_set.silent"
-data_in <String>
file from which to read in optE data
Default: "optE.data"
-data_out <String>
file to which to write optE data
Default: "optE.data.out"
-weights <String>
a conventional weightfile that optE will use to determine which weights will be counted. All non-zero weights in the file will contribute to rotamer energies and be fit; use the -optE::fix option to fix any of these weights. Weight values will also be used as starting values for optimization.
-fix <StringVector>
weights to be fixed (must also appear in the weightfile given by the -optE::weights option)
-free <File>
IterativeOptEDriver flag: specify a file to read score types that are free – optionally include a starting weight for each score type
-fixed <File>
IterativeOptEDriver flag: specify a file to read score types and weights for score types that are on but fixed
-parse_tagfile <File>
a file in utility::tag format that optE may parse to customize its operation
-constant_logic_taskops_file <File>
a file in utility::tag format that optE uses to build a task that will not change with the context of the pose after design
-optE_soft_rep <Boolean>
Instruct the IterativeOptEDriver to use the soft-repulsion etable
-no_hb_env_dependence <Boolean>
Disable environmental dependent weighting of hydrogen bond terms
-no_hb_env_dependence_DNA <Boolean>
Disable environmental dependent weighting of hydrogen bonds involving DNA
-optE_no_protein_fa_elec <Boolean>
Instruct the IterativeOptEDriver to use the soft-repulsion etable
Default: false
-design_first <Boolean>
Do not optimize the weights in the context of the native structure, but rather, start by designing the protein with the input weight set. Requires that all score types listed in -optE::free have specificed weights.
-n_design_cycles <Integer>
The number of outer-loop design cycles to complete; default of 10 after which convergence has usually occurred
Default: 10
-recover_nat_rot <Boolean>
With the iterative optE driver, repack to recover the native rotamers
-component_weights <File>
With the iterative optE driver, weight the individual components according to the input file – default weight of 1 for all components. Weight file consists of component-name/weight pairs on separate lines: e.g. prob_native_structure 100.0
-optimize_nat_aa <Boolean>
With the iterative optE driver, optimize weights to maximize the probability of the native rotamer
-optimize_nat_rot <Boolean>
With the iterative optE driver, optimize weights to maximize the probability of the native rotamer in the native context
-optimize_ligand_rot <File>
With the iterative optE driver, optimize weights to maximize the probability of the native rotamer around the ligand
-optimize_pssm <Boolean>
With the iterative optE driver, optimize weights to maximize the match between a BLAST generated pssm probabillity distribution
-optimize_dGbinding <File>
With the iterative optE driver, optimize weights to minimize squared error between the predicted dG of binding and the experimental dG; provide a file listing 1. bound PDB structure, 2. unbound PDB structure, and 3. measured dG
-optimize_ddG_bind_correlation <File>
With the iterative optE driver, optimize weights to minimize squared error between the predicted ddG of binding for a mutation to the experimental ddG; provide a file listing 1. list file containing wt complexes, 2. list file containing mut complexes, 3. list file containing wt unbounds structures, 4. list file containing mut unbounds structures, and 5. measured ddG of binding
-optimize_ddGmutation <File>
With the iterative optE driver, optimize weights to minimize the predicted ddG of mutation and the measured ddG; provide a file listing 1. repacked wt pdb list, 2. repacked mut pdb list, and 3. measured ddG triples
-optimize_ddGmutation_straight_mean <Boolean>
With the iterative optE driver, predict the the ddGmut to be the difference between the straight mean (1/n Sum(E_i)) of the WT and MUT structures provided. Requires the -optimize_ddGmutation flag be set.
-optimize_ddGmutation_boltzman_average <Boolean>
With the iterative optE driver, predict the the ddGmut to be the difference between the boltzman average energies ( Sum( E_i * e**-E_i/kT)/Sum( e**-E_i/kT) ) of the WT and MUT structures provided. Requires the -optimize_ddGmutation flag be set.
-exclude_badrep_ddGs <Real>
With the iterative optE driver, consider only ddG data where the unweighted repulsive energy delta mut-wt < given value
-pretend_no_ddG_repulsion <Boolean>
With the iterative optE driver, set all repulsive scores to zero when looking for ddG correlations
-optimize_decoy_discrimination <File>
With the iterative optE driver, optimize weights to maximize the partition between relaxed natives and low-scoring decoys. File is a list of file-list pairs and a single pdb file < native_pdb_list, decoy_pdb_list, crystal_native_pdb >.
-normalize_decoy_score_spread <String>
In decoy discrimination optimization, normalize both the native and decoy energies generated by a set of weights by sigma_curr /sigma_start where sigma_start is computed as the standard deviation of the decoy energies given an input weight set
-ramp_nativeness <Boolean>
In decoy discrimination optimization, give structures in the range between max_rms_from_native and min_decoy_rms_to_native a nativeness score (which ramps linearly from 1 to 0 in that range) and include scores from structures in the numerator of the partition.
-n_top_natives_to_optimize <Integer>
For use with the -optimize_decoy_discrimination flag. Objective function considers top N natives in partition function
Default: 1
-approximate_decoy_entropy <Real>
Alpha expansion of conformation space size as a function of nres: size ~ alpha ^ nres; entropy ~ nres ln alpha.
-repack_and_minimize_decoys <Boolean>
Generate new structures in each round of iterative optE by repacking and minimizing the input decoys & natives using the weights obtained in the last round
-repack_and_minimize_input_structures <Boolean>
Minimizing the input decoys & natives using the starting weights – allows structures a chance to see the energy function before decoy discrimination begins without the memory overhead of the repack_and_minimize_decoys flag
-output_top_n_new_decoys <Integer>
For use with repack_and_minimize_decoys flag: Write out the top N decoys generated each round in this iterative refinement
Default: 0
-optimize_ligand_discrimination <File>
With the iterative optE driver, optimize weights to maximize the partition between relaxed natives and low-scoring decoys. File is a list of file-list pairs and a single pdb file < native_pdb_list, decoy_pdb_list, crystal_native_pdb >.
-no_design <Boolean>
Don't bother loading pdbs and doing design; just optimize weights for decoy-discrim and or native rotamer recovery
-sqrt_pssm <Boolean>
Turn the pssm probability vectors into unit vectors so that dot product is a true similarity measure
-min_decoy_rms_to_native <Real>
For use with the optimize_decoy_discrimination flag: exclude decoys that are within a certain RMS of the native structure
-max_rms_from_native <Real>
For use with the optimize_decoy_discrimination flag: exclude natives that are more than a certain RMS of the crystal structure. max_rms_from_native of 1.5, min_decoy_rms_from_native 2.0 would throw out structures in the range of 1.5 and 2.0 RMS from consideration
-optimize_starting_free_weights <Boolean>
With the iterative optE driver, try many different starting points for the minimization
Default: false
-wrap_dof_optimization <File>
Create new dofs and setup arithmetic dependencies for free dofs.
-randomly_perturb_starting_free_weights <Real>
With the iterative optE driver, perturb the weights by +/- <input value>=""> for those weights listed as free
-inv_kT_natrot <Real>
1 / kT for the pNativeRotamer fitness function
Default: 1
-inv_kT_nataa <Real>
1 / kT for the pNatAA and PSSM fitness function
Default: 1
-inv_kT_natstruct <Real>
1 / kT for the pNativeStructure fitness function
Default: 1
-mpi_weight_minimization <Boolean>
Distribute OptEMultifunc func/dfunc evaluations across nodes
-dont_use_reference_energies <Boolean>
Do not use reference energies anywhere during the protocol.
Default: false
-number_of_swarm_particles <Integer>
The number of particles to use during particle swarm weight optimization.
Default: 100
-number_of_swarm_cycles <Integer>
The number of cycles to run the swarm minimizer for.
Default: 20
-constrain_weights <File>
When minimizing the fitness objective function, also include weight constraints in the objective function
-fit_reference_energies_to_aa_profile_recovery <Boolean>
In the inner-loop sequence recovery/weight tweaking stage, accept/reject weight sets based on both the sequence recovery rate, and the mutual information between the expected and observed amino acid frequency distributions
-starting_refEs <File>
IterativeOptEDriver flag: specify a weights file to read reference energies from; do not optimize reference energies in the first round of weight fitting
-repeat_swarm_optimization_until_fitness_improves <Boolean>
After the first time though the particle swarm optimization phase, if the end fitness is not better than the start fitness, recreate the swarm around the start dofs and repeat the swarm optimization.
Default: false
-design_with_minpack <Boolean>
Use the min-packer to design in the sequence recovery stages.
Default: false
-limit_bad_scores <Boolean>
Quit after 100,000 inf or NaN errors in optE objective function
-no_design_pdb_output <Boolean>
Do not write out the designed pdbs to the workdir_ directories over the course of the optE run
  • -optE:rescore

-rescore <Boolean>
rescore option group
-weights <File>
Weight set to use when rescoring optE partition functions
-context_round <Integer>
Integer of the context PDBs generated during design to use to measure the pNatAA
-outlog <File>
File to which the OptEPosition data should be written
-measure_sequence_recovery <Boolean>
When rescoring a weight set, run design with that weight set and measure the sequence recovery.
Default: false
  • -packstat

-packstat <Boolean>
packstat option group
-include_water <Boolean>
Revert to old style etables
Default: false
-oversample <Integer>
Precision of SASA measurements
Default: 0
-packstat_pdb <Boolean>
Output a pdb with packing visualizations
Default: false
-surface_accessibility <Boolean>
Compute extra cavity burial information
Default: false
-residue_scores <Boolean>
Output the score for each resdiue
Default: false
-cavity_burial_probe_radius <Real>
Radius probe to consider a cavity buried
Default: 1.4
-raw_stats <Boolean>
Output the raw stats per-residue (for training, etc...)
Default: false
-threads <Integer>
Number of threads to use (0 for no threading)
Default: 0
-cluster_min_volume <Real>
voids smaller than this will not be shown.
Default: 30
-min_surface_accessibility <Real>
voids must be at least this exposed
Default: -1.0
-min_cluster_overlap <Real>
void-balls must overlap by this much to be clustered
Default: 0.1
-min_cav_ball_radius <Real>
radius of smallest void-ball to consider
Default: 0.7
  • -parser

-parser <Boolean>
parser option group
-protocol <String>
File name for the xml parser protocol
-script_vars <StringVector>
Variable substitutions for xml parser, in the form of name=value
-view <Boolean>
Use the viewer?
-patchdock <String>
Patchdock output file name.
-patchdock_random_entry <IntegerVector>
Pick a random patchdock entry between two entry numbers. inclusive
  • -patterson

-patterson <Boolean>
patterson option group
-weight <Real>
wt of patterson correlation
Default: 0.0
-sc_scaling <Real>
Scale sidechain density by this amount (default = same as mainchain density)
Default: 1.0
-radius_cutoffs <RealVector>
patterson-space radius cuttoffs
-resolution_cutoffs <RealVector>
reciprocal space F^2 cuttoffs
-Bsol <Real>
solvent B
Default: 300.0
-Fsol <Real>
solvent fraction
Default: 0.95
-model_B <Real>
B factor computing patterson CC
Default: 0.0
-rmsd <Real>
Expected RMS error for sigma-A calculation
Default: 2.0
-no_ecalc <Boolean>
Do not normalize p_o with ecalc
Default: false
-nshells <Integer>
Number of resolution shells for patterson normalization
Default: 50
-use_spline_interpolation <Boolean>
use spline interpolation for derivative evaluation? (default trilinear)
Default: false
-use_on_repack <Boolean>
SLOW - use patterson correlation on repacks (default no)
Default: false
-dont_use_symm_in_pcalc <Boolean>
perform Pcalc in P1 (default no)
Default: false
  • -pb_potential

-pb_potential <Boolean>
pb_potential option group
-charged_chains <IntegerVector>
Chain numbers that carries charge in the PB calculation
Default: 1
-sidechain_only <Boolean>
Only calculate interactions to sidechain.
Default: true
-revamp_near_chain <IntegerVector>
Scale down PB interactions if near the given chain. Use chain numbers as input.
-apbs_path <String>
Path to the APBS (Adaptive Poisson-Boltzmann Solver) executable
-potential_cap <Real>
Cap for PB potential input
Default: 20.0
-epsilon <Real>
Tolerance in A. When a charged atom moves byond this tolerance, the PDE is resolved.
Default: 2.0
-apbs_debug <Integer>
APBS debug level [0-6]
Default: 2
-calcenergy <Boolean>
Calculate energy?
Default: false
  • -PCS

-PCS <Boolean>
PCS option group
-write_extra <File>
Write into the File PCS calc, PCS exp, PCS dev, tensor informations, AT EACH ENERGY EVALUATION. More suited for rescoring
-normalization_id <Integer>
Normalize individual data set. The integer identify the normalization method to be used
  • -PCSTS1

-PCSTS1 <Boolean>
PCSTS1 option group
-write_extra <File>
Write into the File PCS calc, PCS exp, PCS dev, tensor imformation, AT EACH ENERGY EVALUATION. More suited for rescoring
-normalization_id <Integer>
Normalize individual data set. The integer identify the normalization method to be used
  • -PCSTS2

-PCSTS2 <Boolean>
PCSTS2 option group
-write_extra <File>
Write into the File PCS calc, PCS exp, PCS dev, tensor imformation, AT EACH ENERGY EVALUATION. More suited for rescoring
-normalization_id <Integer>
Normalize individual data set. The integer identify the normalization method to be used
  • -PCSTS3

-PCSTS3 <Boolean>
PCSTS3 option group
-write_extra <File>
Write into the File PCS calc, PCS exp, PCS dev, tensor imformation, AT EACH ENERGY EVALUATION. More suited for rescoring
-normalization_id <Integer>
Normalize individual data set. The integer identify the normalization method to be used
  • -PCSTS4

-PCSTS4 <Boolean>
PCSTS4 option group
-write_extra <File>
Write into the File PCS calc, PCS exp, PCS dev, tensor imformation, AT EACH ENERGY EVALUATION. More suited for rescoring
-normalization_id <Integer>
Normalize individual data set. The integer identify the normalization method to be used
  • -pepspec

-pepspec <Boolean>
pepspec option group
-soft_wts <String>
No description
Default: "soft_rep.wts"
-cen_wts <String>
No description
Default: "cen_ghost.wts"
-binding_score <Boolean>
No description
Default: true
-no_cen <Boolean>
No description
Default: true
-no_cen_rottrials <Boolean>
No description
Default: true
-run_sequential <Boolean>
No description
Default: false
-pep_anchor <Integer>
No description
-pep_chain <String>
No description
Default: " "
-n_peptides <Integer>
No description
Default: 8
-n_build_loop <Integer>
No description
Default: 1000
-n_cgrelax_loop <Integer>
No description
Default: 1
-n_dock_loop <Integer>
No description
Default: 4
-interface_cutoff <Real>
No description
Default: 5.0
-use_input_bb <Boolean>
No description
Default: false
-remove_input_bb <Boolean>
No description
Default: false
-homol_csts <String>
No description
Default: "prep.csts"
-p_homol_csts <Real>
No description
Default: 1.0
-gen_pep_bb_sequential <Boolean>
No description
Default: false
-input_seq <String>
No description
-ss_type <String>
No description
-upweight_interface <Boolean>
No description
Default: false
-calc_sasa <Boolean>
No description
Default: false
-diversify_pep_seqs <Boolean>
No description
Default: true
-diversify_lvl <Integer>
No description
Default: 10
-dump_cg_bb <Boolean>
No description
Default: false
-save_low_pdbs <Boolean>
No description
Default: true
-save_all_pdbs <Boolean>
No description
Default: false
-no_design <Boolean>
No description
Default: false
-pdb_list <String>
No description
-ref_pdb_list <String>
No description
-add_buffer_res <Boolean>
No description
Default: false
-cg_res_type <String>
No description
Default: "ALA"
-native_pep_anchor <Integer>
No description
-native_pep_chain <String>
No description
Default: ""
-native_align <Boolean>
No description
Default: false
-rmsd_analysis <Boolean>
No description
Default: false
-anchor_type <String>
No description
Default: "ALA"
-no_prepack_prot <Boolean>
No description
Default: false
-prep_use_ref_rotamers <Boolean>
No description
Default: false
-n_prepend <Integer>
No description
Default: 0
-n_append <Integer>
No description
Default: 0
-clash_cutoff <Real>
No description
Default: 5
-n_anchor_dock_std_devs <Real>
No description
Default: 1.0
-prep_trans_std_dev <Real>
No description
Default: 0.5
-prep_rot_std_dev <Real>
No description
Default: 10.0
-seq_align <Boolean>
No description
Default: false
-prep_align_prot_to <String>
No description
  • -pH

-pH <Boolean>
pH option group
-pH_mode <Boolean>
Allow protonated/deprotonated versions of the residues based on pH
Default: false
-keep_input_protonation_state <Boolean>
Read in residue protonation states from input pdb?
Default: false
-value_pH <Real>
pH value input for the pHEnergy score
Default: 7.0
  • -pH:calc_pka

-calc_pka <Boolean>
calc_pka option group
-pka_all <Boolean>
Calculate pKa values for all protonatable protein residues in the PDB?
Default: false
-pka_for_resnos <RealVector>
Residue no whose pKa value is to be determined
Default: 0
-pka_for_chainno <String>
Chain no of the residue whose pKa is to be determined
Default: "A"
-pH_neighbor_pack <Boolean>
Pack the neighbors while calculating pKa?
Default: false
-pka_rad <Real>
Radius of repack
Default: 5.0
-pH_prepack <Boolean>
Prepack structure before calculating pKa values?
Default: false
-pH_relax <Boolean>
Relax structure before calculating pKa values?
Default: false
-rotamer_prot_stats <Boolean>
Get rotamer protonation statistics when titrating?
Default: false
  • -pH

-pH_unbound <FileVector>
Name(s) of unbound receptor and ligand PDB file(s)
-output_raw_scores <Boolean>
Return raw scores contributing to interface score?
-pre_process <Boolean>
Refine rigid body orientation?
-cognate_partners <String>
Chain IDs for the cognate complex
Default: "_"
-cognate_pdb <File>
File containing the cognate Antigen-Antibody complex
  • -pocket_grid

-pocket_grid <Boolean>
pocket_grid option group
-pocket_grid_size <Real>
grid spacing in Angstroms
Default: 0
-pocket_grid_size_x <Real>
grid spacing in Angstroms
Default: 10
-pocket_grid_size_y <Real>
grid spacing in Angstroms
Default: 10
-pocket_grid_size_z <Real>
grid spacing in Angstroms
Default: 10
-pocket_grid_spacing <Real>
grid spacing in Angstroms
Default: 0.5
-pocket_max_spacing <Real>
Maximum residue-residue distance to be considered a pocket
Default: 8
-pocket_min_size <Real>
Minimum pocket size to score, in cubic Angstroms
Default: 10
-pocket_max_size <Real>
Maximum pocket size to report, in cubic Angstroms, 0 for no limit
Default: 0
-pocket_probe_radius <Real>
radius of surface probe molecule
Default: 1.0
-central_relax_pdb_num <String>
Residue number:(optional)Chain around which to do Pocket Constraint
Default: "-1"
-pocket_ntrials <Integer>
Number of trials to use for backrub
Default: 100000
-pocket_num_angles <Integer>
Number of different pose angles to measure pocket score at
Default: 1
-pocket_side <Boolean>
Include only side chain residues for target surface
Default: false
-pocket_dump_pdbs <Boolean>
Generate PDB files
Default: false
-pocket_dump_exemplars <Boolean>
Generate exemplar PDB files
Default: false
-pocket_filter_by_exemplar <Boolean>
Restrict the pocket to the exemplars
Default: false
-pocket_restrict_size <Boolean>
Pockets that are too large return score of 0
Default: false
-pocket_ignore_buried <Boolean>
Ignore pockets that are not solvent exposed
Default: true
-pocket_only_buried <Boolean>
Identify only pockets buried in the protein core (automatically sets -pocket_ignored_buried false)
Default: false
-pocket_psp <Boolean>
Mark Pocket-Solvent-Pocket events as well
Default: true
-pocket_sps <Boolean>
Unmark Solvent-Pocket-Solvent events
Default: false
-pocket_search13 <Boolean>
Search in 13 directions (all faces and edges of a cube) versus faces and diagonal
Default: false
-pocket_surface_score <Real>
Score given to pocket surface
Default: 0
-pocket_surface_dist <Real>
Distance to consider pocket surface
Default: 2.5
-pocket_buried_score <Real>
Score given to deeply buried pocket points
Default: 5.0
-pocket_buried_dist <Real>
Distance to consider pocket buried
Default: 2.0
-pocket_exemplar_vdw_pen <Real>
Temporary max penalty for vdW class in exemplar discovery
Default: 300.0
-print_grid <Boolean>
print the grid points into a PDB file
Default: false
-extra_eggshell_dist <Real>
Distance to extend extra eggshell points
Default: 4
-eggshell_dist <Real>
Distance to extend eggshell points from ligand atoms
Default: 4
-pocket_static_grid <Boolean>
No autoexpanding grid
Default: false
  • -ProQ

-ProQ <Boolean>
ProQ option group
-svmmodel <Integer>
SVM model to use (in cross-validation, default is to use all [1-5])
Default: 1
-basename <String>
basename location for sequence specific inputfile)
Default: ""
-membrane <Boolean>
use membrane version (ProQM)
Default: false
-prof_bug <Boolean>
reproduce the profile bug in ProQres
Default: false
-output_feature_vector <Boolean>
outputs the feature vector
Default: false
-output_local_prediction <Boolean>
outputs the local predicted values
Default: false
-prefix <String>
prefix for outputfiles)
Default: ""
-use_gzip <Boolean>
gzip output files
Default: false
-normalize <Real>
Normalizing factor (usually target sequence length)
Default: 1.0
  • -qsar

-qsar <Boolean>
qsar option group
-weights <String>
select qsar weight set to use
Default: "talaris2013"
-grid_dir <String>
Directory to store grids in
-max_grid_cache_size <Integer>
delete old grids if grid cache exceeds specified size
  • -rbe

-rbe <Boolean>
rbe option group
-server_url <String>
serverurl for rosetta backend
-server_port <String>
port for rosetta backend
Default: "80"
-poll_frequency <Real>
No description
Default: 1.0
  • -RBSegmentRelax

-RBSegmentRelax <Boolean>
RBSegmentRelax option group
-input_pdb <File>
input pdb file
Default: "--"
-rb_file <File>
input rb segment file
Default: "--"
-nrbmoves <Integer>
number of rigid-body moves
Default: 100
-nrboutercycles <Integer>
number of rigid-body moves
Default: 5
-rb_scorefxn <String>
number of rigid-body moves
Default: "score5"
-skip_fragment_moves <Boolean>
omit fragment insertions (in SS elements)
Default: false
-skip_seqshift_moves <Boolean>
omit sequence shifting moves
Default: false
-skip_rb_moves <Boolean>
omit rigid-body moves
Default: false
-helical_movement_params <RealVector>
helical-axis-rotation, helical-axis-translation, off-axis-rotation, off-axis-translation
Default: utility::vector1<float>(4,0.0)
-strand_movement_params <RealVector>
strand-in-plane-rotation, strand-in-plane-translation, out-of-plane-rotation, out-of-plane-translationn
Default: utility::vector1<float>(4,0.0)
-default_movement_params <RealVector>
default-rotation, default-translation
Default: utility::vector1<float>(2,0.0)
-cst_seqwidth <Integer>
sequence width on constraints
Default: 0
  • -rdc

-rdc <Boolean>
rdc option group
-correct_NH_length <Boolean>
fix N-H bond-vector to 1.04 as measured in ottiger&bax 98
Default: true
-reduced_couplings <Boolean>
gives more equal weights to different bond-vectors
Default: false
-weights <File>
specify weights for individual residues ( works for all couplings at this reside)
-iterate_weights <Real>
do a wRDC computation, i.e., iterate tensor calculation until weights are ~exp ( -dev2/sigma )
Default: 1
-segment_file <File>
Definition of rigid segments for alignment tensor optimization
-segment_scoring_mode <String>
Type of treatment of alignment tensor-based scoring : pairwise or fixed_axis_z (e.g. for homo-dimers)
-total_weight <Real>
Weight for RDC scores of individual al. tensors
Default: 1.0
-tensor_weight <Real>
Weight for pairwise scoring of al. tensors
Default: 1.0
-print_rdc_values <File>
print computed vs experimental RDC values
-iterate_tol <Real>
tolerance for tensor iterations
Default: 0.01
-iterate_reset <Boolean>
reset weights to 1.0 when optimizing for new structure
Default: false
-dump_weight_trajectory <File>
if yes, write weights to file for each scoring event
-fix_normAzz <RealVector>
divide by this axial tensor component
-fit_method <String>
No description
Default: "nls"
-fixDa <RealVector>
No description
-fixR <RealVector>
No description
-nlsrepeat <Integer>
No description
Default: 5
  • -relax

-relax <Boolean>
relax option group
-fast <Boolean>
Do a preset, small cycle number FastRelax
-thorough <Boolean>
Do a preset, large cycle number FastRelax
-centroid_mode <Boolean>
Use centroid relax protocol
Default: false
-default_repeats <Integer>
Default number of repeats done by FastRelax. Has no effect if a custom script is used!
Default: 5
-dualspace <Boolean>
Do 3 FastRelax cycles of internal coordinate relax followed by two cycles of Cartesian relax - cart_bonded energy term is required, pro_close energy term should be turned off, and use of -relax::minimize_bond_angles is recommended
-ramady <Boolean>
Run ramady code which aleviates stuck bad ramachandran energies
Default: false
-ramady_rms_limit <Real>
(ramady-only) Reject rama changes which perturb structure by more than this
Default: 0.5
-ramady_cutoff <Real>
(ramady-only) Cutoff at which a rama is considered bad
Default: 2.0
-ramady_max_rebuild <Integer>
(ramady-only) The maximum number of bad ramas to fix per repack-min cycle
Default: 1
-ramady_force <Boolean>
(ramady-only) Force rebuilding of bad ramas (normal skip-rate = 10%)
Default: false
-script <File>
Relax script file
Default: ""
-script_max_accept <Integer>
Limit number of best accepts
Default: 10000000
-superimpose_to_native <Boolean>
Superimpose input structure to native
Default: false
-superimpose_to_file <File>
Superimpose input structure to file
Default: "false"
-constrain_relax_to_native_coords <Boolean>
For relax and fastrelax, tether backbone coordinates of the pdbs being relaxed to the coordinates in the xtal native
Default: false
-constrain_relax_to_start_coords <Boolean>
For relax and fastrelax, tether backbone coordinates of the pdbs being relaxed to the coordinates in the xtal native
Default: false
-coord_constrain_sidechains <Boolean>
For relax and fastrelax, also tether sidechain heavy atom coordinates (requires either -constrain_relax_to_native_coords or -constrain_relax_to_start_coords)
Default: false
-sc_cst_maxdist <Real>
Use distance constraints between pairs of input side-chains atoms which are closer than the given upper distance cutoff (0 => no sc-sc restraints)
Default: 0.0
-limit_aroma_chi2 <Boolean>
limit chi2 rotamer of PHE,TYR, and HIS around 90
Default: false
-respect_resfile <Boolean>
Tell FastRelax to respect the input resfile. Used mainly for doing design within FastRelax.
Default: false
-bb_move <Boolean>
allow backbone to move during relax
Default: true
-chi_move <Boolean>
allow sidechain to move during relax
Default: true
-jump_move <Boolean>
allow jump to move during relax
Default: false
-dna_move <Boolean>
allow dna to move during relax + allow DNA-DNA interactions. Best if used with orbitals scorefunction. DNA stays together with great molprobity results. Not recommended for general use at this time.
Default: false
-fix_omega <Boolean>
Fix omega angles during relax
Default: false
-minimize_bond_lengths <Boolean>
Free bond length DOFs during relax for all atoms
Default: false
-minimize_bond_angles <Boolean>
Free bond angle DOFs during relax for all atoms
Default: false
-minimize_bondlength_subset <Integer>
Minimize only a subset of bondlengths 0 Default all bondlengths 1 backbone only 2 sidechain only 3 CA only (Ca-C,Ca-N and Ca-Cb)
Default: 0
-minimize_bondangle_subset <Integer>
Minimize only a subset of bondlengths 0 Default all bondangles 1 backbone only 2 sidechain only 3 tau only 4 Ca-Cb only
Default: 0
-min_type <String>
minimizer to use during relax.
Default: "dfpmin_armijo_nonmonotone"
-cartesian <Boolean>
Use Cartesian minimizer
Default: false
-chainbreak_weight <Real>
chainbreak weight
Default: 0.0
-linear_chainbreak_weight <Real>
linear chainbreak weight
Default: 0.0
-overlap_chainbreak_weight <Real>
overlap chainbreak weight
Default: 0.0
-classic <Boolean>
Do very old classic relax ! This is a poor protocol - don't use it !
-sequence_file <File>
Relax script file
Default: ""
-quick <Boolean>
Do a preset, small cycle number FastRelax
-sequence <Boolean>
Do a preset, small cycle number FastRelax
-minirelax_repeats <Integer>

Default: 2
-minirelax_sdev <Real>
tether on coordinate constraints for minirelax
Default: 0.5
-wobblemoves <Boolean>
Do Wobble moves ?
Default: false
-constrain_relax_segments <File>
loop definition file
Default: ""
-coord_cst_width <Real>
Width on coordinate constraints from constrain_relax_ options
Default: 0.0
-coord_cst_stdev <Real>
Stdev on coordinate constraints from constrain_relax_* options
Default: 0.5
-ramp_constraints <Boolean>
Ramp constraints during phase1 of relax from full to zero
Default: false
-energycut <Real>
Rottrial energycut (per residue!)
Default: 0.01
-mini <Boolean>
perform a relax that is only a minimization and repack.
Default: false
-stage1_ramp_cycles <Integer>
Ramp cyclesin stage 1
Default: 8
-stage1_ramp_inner_cycles <Integer>
Inner cycles means how many small shear moves + rottrials
Default: 1
-stage2_repack_period <Integer>
Full repack after how many cycles in stage 2
Default: 100
-stage2_cycles <Integer>
How many stage 2 cycles ? (by default its -1 means Nresidues*4 )
Default: -1
-min_tolerance <Real>
Minimizer tolerance
Default: 0.00025
-stage3_cycles <Integer>
How many stage 3 cycles ? (by default its -1 means Nresidues )
Default: -1
-cycle_ratio <Real>
Post-multiplier for cycle numbers
Default: 1.0
-filter_stage2_beginning <Real>
FArelax score filter
Default: 99999999.00
-filter_stage2_quarter <Real>
FArelax score filter
Default: 99999999.00
-filter_stage2_half <Real>
FArelax score filter
Default: 99999999.00
-filter_stage2_end <Real>
FArelax score filter
Default: 99999999.00
  • -relax:centroid

-centroid <Boolean>
centroid option group
-weights <String>
Weights to use for centroid minimization
Default: "score4_smooth_cen_relax"
-ramp_vdw <Boolean>
Ramp up the VDW weight
Default: true
-ramp_rama <Boolean>
Ramp up the rama/rama2b weight
Default: false
-parameters <String>
Database file for ramp/min parameter
Default: "sampling/cen_relax/default_relax_parameters.txt"
-do_final_repack <Boolean>
Repack sidechains in movemap after protocol if given a fullatom structure
Default: false
-increase_vdw_radii <Boolean>
Increase BB vdw radii
Default: false
  • -remodel

-remodel <Boolean>
remodel option group
-blueprint <File>
blueprint file name
-cstfilter <Integer>
filter cst energy
Default: 10
-cen_sfxn <String>
centroid score function to be used for building
Default: "remodel_cen"
-check_scored_centroid <Boolean>
dump centroid structures after build
-num_trajectory <Integer>
Number of remodel trajectories.
Default: 10
-save_top <Integer>
the number of final low scoring pdbs to keep.
Default: 5
-swap_refine_confirm_protocols <Boolean>
swapping the protocols used refinement and confirmation
Default: false
-bypass_fragments <Boolean>
only works on input PDB, so no extensions or deletions are honored in the blueprint. Blueprint (H,L,E,D) becomes allow_move definitionsi.
-use_same_length_fragments <Boolean>
harvest fragments that matches the length to rebuild
Default: true
-no_jumps <Boolean>
will setup simple foldtree and fold through it during centroid build.
-use_blueprint_sequence <Boolean>
picks fragments based on both secondary structure and the second column (sequence) in blueprint file
-quick_and_dirty <Boolean>
only do fragment insertion
-checkpoint <Boolean>
this writes out the best pdbs collected so far after each design step.
-use_pose_relax <Boolean>
an alternative to the default minimization step, but use constraints in a similar way.
-use_cart_relax <Boolean>
an alternative to the default minimization step, but use constraints in a similar way.
-free_relax <Boolean>
running pose_relax with no constraints.
-generic_aa <String>
the type of AA for centroid building
Default: "V"
-cluster_radius <Real>
cluster radius for accumulator, default to auto set value
Default: -1.0
-use_clusters <Boolean>
use clustering in accumulator
Default: false
-run_confirmation <Boolean>
use KIC rms confirmation
Default: false
-cluster_on_entire_pose <Boolean>
cluster use all pose, not just loops
Default: false
-dr_cycles <Integer>
number of design-refine cycles to use
Default: 3
-two_chain_tree <Integer>
label the start of the second chain
-repeat_structure <Integer>
build identical repeats this many times
Default: 1
-lh_ex_limit <Integer>
loophasing neighboring bin expansion limit
Default: 5
-lh_filter_string <StringVector>
loophash ABEGO filter target fragment type. list sequentially for each loop
-lh_cbreak_selection <Integer>
loophash with cbreak dominant weight
Default: 10
-lh_closure_filter <Boolean>
filter for close rms when bypass_closure is used
Default: false
-cen_minimize <Boolean>
centroid minimization after fragment building
Default: false
-core_cutoff <Integer>
number of neighbors required to consider core in auto design
Default: 18
-boundary_cutoff <Integer>
number of neighbors required to consider boundary in auto design
Default: 15
-resclass_by_sasa <Boolean>
switch to use sasa for residue classification
Default: false
-helical_rise <Real>
helical parameter: rise
Default: 0.0
-helical_radius <Real>
helical parameter: radius
Default: 0.0
-helical_omega <Real>
helical parameter: omega
Default: 0.0
-COM_sd <Real>
center of mass coordinate constraint sd value
Default: 1.0
-COM_tolerance <Real>
center of mass coordinate constraint tolerance value
Default: 0.0
-vdw <Real>
set vdw weight
Default: 1.0
-rama <Real>
set rama weight
Default: 0.1
-cbeta <Real>
set cbeta weight
Default: 0.0
-cenpack <Real>
set cenpack weight
Default: 0.0
-rg_local <Real>
set rg_local weight
Default: 0.0
-hb_lrbb <Real>
set hbond_lrbb weight
Default: 0.0
-hb_srbb <Real>
set hbond_srbb weight
Default: 0.0
-rg <Real>
set rg weight
-rsigma <Real>
set rsigma weight
Default: 0.0
-ss_pair <Real>
set sspair weight
Default: 0.0
-build_disulf <Boolean>
build disulfides
Default: false
-match_rt_limit <Real>
match RT score cutoff
Default: 0.4
-disulf_landing_range <IntegerVector>
residue range for disulf landing sites
  • -remodel:staged_sampling

-staged_sampling <Boolean>
sampling first with 9mers then 3mers. Staged energies. For rebuilding entire structure not loop closure
Default: false
-residues_to_sample <File>
residues to allow sampling (format:1,3,5)
Default: ""
-starting_sequence <String>
AA sequence to start
Default: ""
-starting_pdb <File>
pdb to start
Default: ""
-require_frags_match_blueprint <Boolean>
makes sure the frags match the definition in the blueprint
Default: true
-start_w_ideal_helices <Boolean>
begins with all helices set to -63.8 phi and -41.1 for psi.
Default: false
-sample_over_loops <Boolean>
sample residues defined as loops in the blueprint
Default: false
-small_moves <Boolean>
add a stage of small moves
Default: false
-fa_relax_moves <Boolean>
Adds a stage of fa relax
Default: false
  • -remodel:domainFusion

-domainFusion <Boolean>
domainFusion option group
-insert_segment_from_pdb <File>
segment pdb file to be inserted [insert pdb file name].
Default: ""
  • -remodel:design

-design <Boolean>
design option group
-no_design <Boolean>
skips all design steps. WARNING: will only output centroid level structures and dump all fragment tries.
-design_all <Boolean>
force AUTO design procedure (layered) to perform design on all positions.
-allow_rare_aro_chi <Boolean>
allow all aromatic rotamers, not issuing AroChi2 filter
Default: false
-skip_partial <Boolean>
skip design stage that operate only on burial positions
Default: false
-design_neighbors <Boolean>
design neighbors.
Default: false
-find_neighbors <Boolean>
find neighbors for design/repack
Default: false
  • -remodel:RemodelLoopMover

-RemodelLoopMover <Boolean>
RemodelLoopMover option group
-max_linear_chainbreak <Real>
linear chainbreak is <= this value, loop is considered closed (default 0.07)
Default: 0.07
-randomize_loops <Boolean>
randomize loops prior to running main protocol (default true)
Default: true
-use_loop_hash <Boolean>
centroid build with loop hash (default false)
Default: false
-allowed_closure_attempts <Integer>
the allowed number of overall closure attempts (default 1)
Default: 1
-loophash_cycles <Integer>
the number of loophash closure cycles to perform (default 8)
Default: 8
-simultaneous_cycles <Integer>
the number of simultaneous closure cycles to perform (default 2)
Default: 2
-independent_cycles <Integer>
the number of independent closure cycles to perform (default 8)
Default: 8
-boost_closure_cycles <Integer>
the maximum number of possible lockdown closure cycles to perform (default 30)
Default: 30
-force_cutting_N <Boolean>
force a cutpoint at N-term side of blueprint assignment
Default: false
-bypass_closure <Boolean>
turning off CCD closure in the mover for tethered docking purpose
Default: false
-cyclic_peptide <Boolean>
circularize structure joining N and C-term.
Default: false
-temperature <Real>
temperature for monte carlo ( default 2.0)
Default: 2.0
  • -resample

-resample <Boolean>
resample option group
-silent <File>
a silent file for decoys to restart sampling from
Default: ""
-tag <String>
which decoy to select from silent file
Default: ""
-stage1 <Boolean>
if true restart after stage1, otherwise after stage2
Default: false
-stage2 <Boolean>
if true restart after stage1, otherwise after stage2
Default: false
-jumps <Boolean>
if true restart after stage1, otherwise after stage2
Default: false
-min_max_start_seq_sep <RealVector>
range of (random) start values for seq-separation
Default: 0
  • -rescore

-rescore <Boolean>
rescore option group
-assign_ss <Boolean>
Invoke DSSP to assign secondary structure.
Default: false
-skip <Boolean>
Dont actually call scoring function (i.e. get evaluators only)
-verbose <Boolean>
Full break down of weights, raw scores and weighted scores ?
  • -rna

-rna <Boolean>
rna option group
-minimize_rounds <Integer>
The number of rounds of minimization.
Default: 2
-corrected_geo <Boolean>
Use PHENIX-based RNA sugar close energy and params files
Default: true
-vary_geometry <Boolean>
Let bond lengths and angles vary from ideal in minimizer
Default: false
-skip_coord_constraints <Boolean>
Skip first stage of minimize with coordinate constraints
Default: false
-skip_o2prime_trials <Boolean>
No O2* packing in minimizer
Default: false
-vall_torsions <String>
Torsions file containing information on fragments from RNA models
Default: "rna.torsions"
-jump_database <Boolean>
Generate a database of jumps extracted from base pairings from a big RNA file
Default: false
-bps_database <Boolean>
Generate a database of base pair steps extracted from a big RNA file
Default: false
-rna_prot_erraser <Boolean>
Allows rna_prot_erraser residue type set, featuring both RNA and protein (for ERRASER purposes). You must also use -rna:corrected_geo.
Default: false
-deriv_check <Boolean>
In rna_minimize, check derivatives numerically
Default: false
-data_file <String>
RDAT or legacy-format file with RNA chemical mapping data
Default: ""
  • -rotamerdump

-rotamerdump <Boolean>
rotamerdump option group
-xyz <Boolean>
when using the RotamerDump application, output the xyz coords of every rotamer
Default: false
-one_body <Boolean>
when using the RotamerDump application, output the one_body energies of every rotamer
Default: false
-two_body <Boolean>
when using the RotamerDump application, output the two_body energies of every rotamer
Default: false
-annealer <Boolean>
Run the annealer and output the rotamers it chose
Default: false
  • -sicdock

-sicdock <Boolean>
sicdock option group
-clash_dis <Real>
max acceptable clash dis
Default: 3.5
-contact_dis <Real>
max acceptable contact dis
Default: 12.0
-hash_2D_vs_3D <Real>
grid spacing top 2D hash
Default: 1.3
  • -sewing

-sewing <Boolean>
sewing option group
-query_structure_path <File>

-frag1_start <Integer>

-frag1_end <Integer>

-frag2_start <Integer>

-frag2_end <Integer>

-minimum_helix_contacts <Integer>

-helices_to_add <Integer>

-single_helix_rmsd_cutoff <Real>

-helix_pair_rmsd_cutoff <Real>

-nat_ro_file <File>
A file containing coordinates for 'native' rotamers
-helix_cap_dist_cutoff <Real>
Maximum distance between c-alpha residues at the end of two helices in order to call them part of the same bundle
-helix_contact_dist_cutoff <Real>
Maximum distance between c-alpha residues in two helices in order to call them interacting
-min_helix_size <Integer>
Minimum size of a helix in a bundle
  • -SSrbrelax

-SSrbrelax <Boolean>
SSrbrelax option group
-rb_file <File>
rb definition file
Default: "rb_file"
-rb_param_file <File>
rb param file
Default: "rb_param_file"
-frag_sizes <IntegerVector>
lengths of fragments to be used in loop modeling
Default: ['9', '3', '1']
-frag_files <FileVector>
fragment libraries files
Default: ['"FragFile9"', '"FragFile3"', '"FragFile1"']
  • -stepwise

-stepwise <Boolean>
stepwise option group
-s1 <StringVector>
input file(s)
-s2 <StringVector>
input file(s)
-silent1 <StringVector>
input file
-silent2 <StringVector>
input file
-tags1 <StringVector>
input tag(s)
-tags2 <StringVector>
input tag(s)
-slice_res1 <IntegerVector>
Residues to slice out of starting file
Default: []
-slice_res2 <IntegerVector>
Residues to slice out of starting file
Default: []
-input_res1 <IntegerVector>
Residues already present in starting file
Default: []
-input_res2 <IntegerVector>
Residues already present in starting file2
Default: []
-backbone_only1 <Boolean>
just copy protein backbone DOFS, useful for homology modeling
-backbone_only2 <Boolean>
just copy protein backbone DOFS, useful for homology modeling
-fixed_res <IntegerVector>
Do not move these residues during minimization.
Default: []
-test_encapsulation <Boolean>
Test ability StepWiseRNA Modeler to figure out what it needs from just the pose - no JobParameters
Default: false
-choose_random <Boolean>
ask swa residue sampler for a random solution
Default: false
-num_random_samples <Integer>
In choose_random/monte-carlo mode, number of samples from swa residue sampler before minimizing best
Default: 20
-num_pose_minimize <Integer>
optional: set_num_pose_minimize by Minimizer
Default: 0
-atr_rep_screen <Boolean>
In packing, screen for contacts (but no clash) between partitions before packing
Default: true
-align_pdb <String>
PDB to align to. Default will be -native, or no alignment
Default: ""
-enumerate <Boolean>
For SWM. Force enumeration (SWA-like) instead of random
Default: false
-preminimize <Boolean>
For SWM. Just prepack and minimize
Default: false
-dump <Boolean>
Dump intermediate silent & PDB files
Default: false
-VERBOSE <Boolean>
VERBOSE
Default: false
-use_green_packer <Boolean>
use packer instead of rotamer trials for side-chain packing and O2' optimization
Default: false
-rmsd_screen <Real>
keep sampled residues within this rmsd from the native pose
Default: 0.0
-skip_minimize <Boolean>
Skip minimize, e.g. in prepack step
Default: false
-sampler_silent_file <String>
In StepWiseConnectionSampler, where to output all poses that pass filters
Default: ""
-move <StringVector>
For SWM. Format: 'ADD 5 BOND_TO_PREVIOUS 4'
Default: []
  • -stepwise:monte_carlo

-monte_carlo <Boolean>
monte_carlo option group
-verbose_scores <Boolean>
Show all score components
Default: false
-skip_deletions <Boolean>
no delete moves – just for testing
Default: false
-allow_internal_hinge_moves <Boolean>
Allow moves in which internal suites are sampled (hinge-like motions)
Default: true
-allow_internal_local_moves <Boolean>
Allow moves in which internal cutpoints are created to allow ERRASER rebuilds
Default: false
-allow_skip_bulge <Boolean>
Allow moves in which an intervening residue is skipped and the next one is modeled as floating base
Default: false
-from_scratch_frequency <Real>
Allow modeling of 'free' dinucleotides that are not part of input poses
Default: 0.1
-allow_split_off <Boolean>
Allow chunks that do not contain fixed domains to split off after nucleating on fixed domains.
Default: true
-cycles <Integer>
Number of Monte Carlo cycles
Default: 50
-temperature <Real>
Monte Carlo temperature
Default: 1.0
-add_delete_frequency <Real>
Frequency of add/delete vs. resampling
Default: 0.5
-intermolecular_frequency <Real>
Frequency of intermolecular (docking) vs. intramolecular folding moves
Default: 0.2
-minimize_single_res_frequency <Real>
Frequency with which to minimize the residue that just got rebuilt, instead of all
Default: 0.0
-allow_variable_bond_geometry <Boolean>
In 10% of moves, let bond angles & distance change
Default: true
-switch_focus_frequency <Real>
Frequency with which to switch the sub-pose that is being modeled
Default: 0.5
-just_min_after_mutation_frequency <Real>
After a mutation, how often to just minimize (without further sampling the mutated residue)
Default: 0.5
-local_redock_only <Boolean>
In ResampleMover, docking partners can change anywhere across connected chains. Force the new partners to be close to the old ones.
Default: true
-make_movie <Boolean>
create silent files in movie/ with all steps and accepted steps
Default: false
  • -stepwise:rna

-rna <Boolean>
rna option group
-sampler_num_pose_kept <Integer>
set_num_pose_kept by ResidueSampler )
Default: 108
-native_edensity_score_cutoff <Real>
native_edensity_score_cutoff
Default: -1.0
-o2prime_legacy_mode <Boolean>
complete virtualization of O2' hydrogen during sampling, and then complete restoration and packing
Default: false
-sampler_perform_phosphate_pack <Boolean>
perform terminal phosphate packing inside StepWiseRNA_ResidueSampler
Default: true
-distinguish_pucker <Boolean>
distinguish pucker when cluster:both in sampler and clusterer
Default: true
-finer_sampling_at_chain_closure <Boolean>
Samplerer: finer_sampling_at_chain_closure
Default: false
-PBP_clustering_at_chain_closure <Boolean>
Samplerer: PBP_clustering_at_chain_closure
Default: false
-sampler_allow_syn_pyrimidine <Boolean>
sampler_allow_syn_pyrimidine
Default: false
-sampler_extra_chi_rotamer <Boolean>
Samplerer: extra_syn_chi_rotamer
Default: false
-sampler_extra_beta_rotamer <Boolean>
Samplerer: extra_beta_rotamer
Default: false
-sampler_extra_epsilon_rotamer <Boolean>
Samplerer: extra_epsilon_rotamer
Default: true
-force_centroid_interaction <Boolean>
Require base stack or pair even for single residue loop closed (which could also be bulges!)
Default: false
-virtual_sugar_legacy_mode <Boolean>
In virtual sugar sampling, use legacy protocol to match Parin's original workflow
Default: false
-erraser <Boolean>
Use KIC sampling
Default: false
-centroid_screen <Boolean>
centroid_screen
Default: true
-VDW_atr_rep_screen <Boolean>
classic VDW_atr_rep_screen
Default: true
-minimize_and_score_native_pose <Boolean>
minimize_and_score_native_pose
Default: false
-rm_virt_phosphate <Boolean>
Remove virtual phosphate patches during minimization
Default: false
-VDW_rep_screen_info <StringVector>
VDW_rep_screen_info to create VDW_rep_screen_bin ( useful when building loop from large poses )
Default: []
-VDW_rep_alignment_RMSD_CUTOFF <Real>
use with VDW_rep_screen_info
Default: 0.001
-VDW_rep_delete_matching_res <StringVector>
delete residues in VDW_rep_pose that exist in the working_pose
Default: []
-VDW_rep_screen_physical_pose_clash_dist_cutoff <Real>
The distance cutoff for VDW_rep_screen_with_physical_pose
Default: 1.2
-integration_test <Boolean>
integration_test
Default: false
-allow_bulge_at_chainbreak <Boolean>
Allow sampler to replace chainbreak res with virtual_rna_variant if it looks have bad fa_atr score.
Default: true
-parin_favorite_output <Boolean>
parin_favorite_output
Default: true
-reinitialize_CCD_torsions <Boolean>
Samplerer: reinitialize_CCD_torsions: Reinitialize_CCD_torsion to zero before every CCD chain closure
Default: false
-sample_both_sugar_base_rotamer <Boolean>
Samplerer: Super hacky for SQUARE_RNA
Default: false
-sampler_include_torsion_value_in_tag <Boolean>
Samplerer:include_torsion_value_in_tag
Default: true
-sampler_assert_no_virt_sugar_sampling <Boolean>
sampler_assert_no_virt_sugar_sampling
Default: false
-sampler_try_sugar_instantiation <Boolean>
for floating base sampling, try to instantiate sugar if it looks promising
Default: false
-do_not_sample_multiple_virtual_sugar <Boolean>
Samplerer: do_not_sample_multiple_virtual_sugar
Default: false
-sample_ONLY_multiple_virtual_sugar <Boolean>
Samplerer: sample_ONLY_multiple_virtual_sugar
Default: false
-allow_base_pair_only_centroid_screen <Boolean>
allow_base_pair_only_centroid_screen
Default: false
-minimizer_rename_tag <Boolean>
Reorder and rename the tag by the energy_score
Default: true
-minimize_res <IntegerVector>
alternative to fixed_res
Default: []
-alignment_res <StringVector>
align_res_list
Default: []
-native_alignment_res <IntegerVector>
optional: native_alignment_res
Default: []
-rmsd_res <IntegerVector>
residues that will be use to calculate rmsd ( for clustering as well as RMSD to native_pdb if specified )
Default: []
-missing_res <IntegerVector>
Residues missing in starting pose_1, alternative to input_res
Default: []
-missing_res2 <IntegerVector>
Residues missing in starting pose_2, alternative to input_res2
Default: []
-job_queue_ID <Integer>
swa_rna_sample()/combine_long_loop mode: Specify the tag pair in filter_output_filename to be read in and imported ( start from 0! )
Default: 0
-minimize_and_score_sugar <Boolean>
minimize and sugar torsion + angle? and include the rna_sugar_close_score_term
Default: true
-global_sample_res_list <IntegerVector>
A list of all the nucleotide to be build/sample over the entire dag.
Default: []
-filter_output_filename <File>
CombineLongLoopFilterer: filter_output_filename
Default: "filter_struct.txt"
-combine_long_loop_mode <Boolean>
Sampler: combine_long_loop_mode
Default: false
-combine_helical_silent_file <Boolean>
CombineLongLoopFilterer: combine_helical_silent_file
Default: false
-output_extra_RMSDs <Boolean>
output_extra_RMSDs
Default: false
-protonated_H1_adenosine_list <IntegerVector>
optional: protonate_H1_adenosine_list
Default: []
-native_virtual_res <IntegerVector>
optional: native_virtual_res
Default: []
-simple_append_map <Boolean>
simple_append_map
Default: false
-allow_fixed_res_at_moving_res <Boolean>
mainly just to get Hermann Duplex modeling to work
Default: false
-force_user_defined_jumps <Boolean>
Trust and use user defined jumps
Default: false
-jump_point_pairs <StringVector>
optional: extra jump_points specified by the user for setting up the fold_tree
Default: []
-add_virt_root <Boolean>
add_virt_root
Default: false
-floating_base <Boolean>
floating_base
Default: false
-floating_base_anchor_res <Integer>
If we want floating base to be connected via a jump to an anchor res (with no intervening virtual residues), specify the anchor.
Default: 0
-allow_chain_boundary_jump_partner_right_at_fixed_BP <Boolean>
mainly just to get Hermann nano - square RNA modeling to work
Default: false
-bulge_res <IntegerVector>
optional: residues to be turned into a bulge variant
Default: []
-rebuild_bulge_mode <Boolean>
rebuild_bulge_mode
Default: false
-virtual_sugar_keep_base_fixed <Boolean>
When instantiating virtual sugar, keep base fixed – do not spend a lot of time to minimize!
Default: true
-virtual_sugar_do_minimize <Boolean>
When instantiating virtual sugar, minimize (as in original SWA code) – takes extra time!
Default: true
-sampler_max_centroid_distance <Real>
max centroid distance of moving base to reference in floating base sampler
Default: 0.0
-filter_user_alignment_res <Boolean>
filter_user_alignment_res
Default: true
-tether_jump <Boolean>
In rigid body moves, keep moving residue close to (jump-connected) reference residue (8.0 A) and force centroid interaction between them
Default: true
-turn_off_rna_chem_map_during_optimize <Boolean>
When using rna_chem_map, only score with this after minimizing (takes too long to compute during optimizing).
Default: true
  • -stepwise:protein

-protein <Boolean>
protein option group
-global_optimize <Boolean>
In clustering, packing, minimizing, use all residues.
Default: false
-disable_sampling_of_loop_takeoff <Boolean>
For KIC protein loop closure, disallow sampling of psi at N-terminus and phi at C-terminus takeoff residues
Default: false
-sample_beta <Boolean>
sample beta strand pairing – later need to specify parallel/antiparallel
Default: false
-ghost_loops <Boolean>
Virtualize loops in centroid screening
Default: false
-min_type <String>
Minimizer type
Default: "dfpmin_armijo_nonmonotone"
-min_tolerance <Real>
Minimizer tolerance
Default: 0.000025
-centroid_screen <Boolean>
Centroid Screen
Default: false
-centroid_score_diff_cut <Real>
If doing -centroid_screen, only keep poses whose energies are within this energy of reference..
Default: 20.0
-centroid_weights <String>
weights for centroid filter
Default: "score3.wts"
-score_diff_cut <Real>
score difference cut for clustering
Default: 10.0
-filter_native_big_bins <Boolean>
Figure out various terms for score12
Default: false
-cluster_by_all_atom_rmsd <Boolean>
cluster by all atom rmsd
Default: false
-centroid_output <Boolean>
output centroid structure during screening
Default: false
-n_sample <Integer>
number of samples per torsion angle
Default: 18
-nstruct_centroid <Integer>
Number of decoys to output from centroid screening
Default: 0
-ccd_close <Boolean>
Close loops with CCD
Default: false
-bridge_res <IntegerVector>
instead of enumerative sampling of backbone torsions, combine silent files that contains pieces of loops
Default: []
-cart_min <Boolean>
Use cartesian minimizer
Default: false
-move_jumps_between_chains <Boolean>
Move all jumps
Default: false
-use_packer_instead_of_rotamer_trials <Boolean>
Use packer instead of rotamer trials in residue sampling
Default: false
-expand_loop_takeoff <Boolean>
expand -sample_res loop to include connection to previous/next residues
Default: false
-skip_coord_constraints <Boolean>
Skip first stage of minimize with coordinate constraints
Default: false
-allow_virtual_side_chains <Boolean>
In packing, allow virtual side chains
Default: true
-protein_prepack <Boolean>
In packing, prepack separate partitions
Default: true
  • -full_model

-full_model <Boolean>
full_model option group
-cutpoint_open <ResidueChainVector>
open cutpoints in full model
Default: []
-cutpoint_closed <ResidueChainVector>
closed cutpoints in full model
Default: []
-other_poses <StringVector>
list of PDB files containing other poses
-extra_min_res <ResidueChainVector>
specify residues other than those being built that should be minimized
Default: []
-jump_res <ResidueChainVector>
optional: residues for defining jumps – please supply in pairs
Default: []
-root_res <ResidueChainVector>
optional: desired root res (used in SWM move testing)
Default: []
-virtual_sugar_res <ResidueChainVector>
optional: starting virtual sugars (used in SWM move testing)
Default: []
-virtual_res <ResidueChainVector>
optional: residues for defining virtual residues
Default: []
-sample_res <ResidueChainVector>
residues to build (for SWA, the first element is the actual sample res while the other are the bulge residues)
Default: []
-calc_rms_res <ResidueChainVector>
residues over which to calculate rms for SWA. Not in wide use anymore.
Default: []
-working_res <ResidueChainVector>
residues that are being built [by default will be set from sample_res and any input pdbs]
Default: []
  • -full_model:rna

-rna <Boolean>
rna option group
-terminal_res <ResidueChainVector>
optional: residues that are not allowed to stack during sampling
Default: []
-force_syn_chi_res_list <ResidueChainVector>
optional: sample only syn chi for the res in sampler.
Default: []
-force_north_sugar_list <ResidueChainVector>
optional: sample only north sugar for the res in sampler.
Default: []
-force_south_sugar_list <ResidueChainVector>
optional: sample only south sugar for the res in sampler.
Default: []
  • -strand_assembly

-strand_assembly <Boolean>
strand_assembly option group
-min_num_strands_to_deal <Integer>
Minimum number of strands to handle beta-sandwich
-max_num_strands_to_deal <Integer>
Maximum number of strands to handle beta-sandwich
-extract_native_only <Boolean>
if true, extract native full strands only
-min_res_in_strand <Integer>
minimum number of residues in a strand, for edge strand definition & analysis
-max_res_in_strand <Integer>
Maximum number of residues in a strand, for edge strand definition & analysis
-min_O_N_dis <Real>
Minimum distance between backbone oxygen and backbone nitrogen
-max_O_N_dis <Real>
Maximum distance between backbone oxygen and backbone nitrogen
-min_sheet_dis <Real>
Minimum distance between sheets (CA and CA)
-max_sheet_dis <Real>
Maximum distance between sheets (CA and CA)
-min_sheet_torsion <Real>
Minimum torsion between sheets (CA and CA) with respect to terminal residues
-max_sheet_torsion <Real>
Maximum torsion between sheets (CA and CA) with respect to terminal residues
-min_sheet_angle <Real>
Minimum angle between sheets (CA and CA)
-max_sheet_angle <Real>
Maximum angle between sheets (CA and CA)
-min_shortest_dis_sidechain_inter_sheet <Real>
minimum distance between sidechains between sheets (pairs of strands)
  • -TailSegment

-TailSegment <Boolean>
TailSegment option group
-refine_cycles <Integer>
refinement phase runs for <input> cycles
Default: 100
-refine_repack_cycles <Integer>
refinement phase runs repack every <input> cycles
Default: 10
  • -templates

-templates <Boolean>
templates option group
-config <File>
read a list of templates and alignments
Default: "templates.dat"
-fix_aligned_residues <Boolean>
pick only from template fragments and then keep these residues fixed
Default: false
-fix_frag_file <File>
fragments from this file are picked once in beginning and then kept fixed
Default: ""
-fix_margin <Integer>
keep n residues at edges of fixed fragments moveable
Default: 1
-min_nr_large_frags <Integer>
how many large fragments should be present
Default: 100000
-min_nr_small_frags <Integer>
how many small fragments should be present
Default: 100000
-no_pick_fragments <Boolean>
no further fragment picking from templates
Default: false
-nr_large_copies <Integer>
make N copies of each picked template fragment – a hacky way to weight them
Default: 4
-nr_small_copies <Integer>
make N copies of each picked template fragment – a hacky way to weight them
Default: 20
-pairings <Boolean>
use pairings from templates
Default: false
-pick_multiple_sizes <Boolean>
pick 9mers, 18mers and 27mers
Default: false
-strand_constraint <Boolean>
use the template-based strand-constraints
Default: false
-vary_frag_size <Boolean>
pick fragments as long as aligned regions
Default: false
-no_culling <Boolean>
dont throw out constraints that are violated by other templates
Default: false
-helix_pairings <File>
file with list of pairings that are enforced (pick jumps from templates with H)
Default: ""
-prefix <File>
path for config directory – applied to all filenames in template_config_file
Default: ""
-change_movemap <Integer>
stage in which movemap is switched to allow all bb-residues to move, valid stages: 3..4 (HACK)
Default: 3
-force_native_topology <Boolean>
force the native toplogy (geometries from templates)
Default: false
-topology_rank_cutoff <Real>
select jumps from all topologies with a higher relative score than if 1.0 take top 5
Default: 1.0
-min_frag_size <Integer>
smallest fragment picked from aligned template regions
Default: 6
-max_shrink <Integer>
pick fragments up to max_shrink smaller than aligned regions
Default: 0
-shrink_step <Integer>
shrink_step 5 , eg., 27mer 22mer 17mer
Default: 5
-shrink_pos_step <Integer>
distance between start pos in shrinked fragments
Default: 5
-min_padding <Integer>
minimum space between fragment and gap
Default: 0
-min_align_pos <Integer>
ignore aligned residues before this position
Default: 0
-max_align_pos <Integer>
ignore aligned residues after this position
Default: -1
  • -templates:cst

-cst <Boolean>
cst option group
-topN <Integer>
topN ranking models are used for constraints ( culling and source )
Default: 0
-wTopol <Real>
weight for beta-pairing topology score in ranking
Default: 0.5
-wExtern <Real>
weight for external score ( column in template_config_file, e.g, svn-score
Default: 0.5
  • -templates:fragsteal

-fragsteal <Boolean>
fragsteal option group
-topN <Integer>
topN ranking models are used for fragment stealing
Default: 0
-wTopol <Real>
weight for beta-pairing topology score in ranking
Default: 0.5
-wExtern <Real>
weight for external score ( column in template_config_file, e.g, svn-score
Default: 0.5
  • -unfolded_state

-unfolded_state <Boolean>
unfolded_state option group
-unfolded_energies_file <File>
path to an alternative unfolded state energies file
  • -wum

-wum <Boolean>
wum option group
-n_slaves_per_master <Integer>
A value between 32 and 128 is usually recommended
Default: 64
-n_masters <Integer>
Manual override for -n_slaves_per_master. How many master nodes should be spawned ? 1 by default. generall 1 for eery 256-512 cores is recommended depending on master workload
Default: 1
-memory_limit <Integer>
Memory limit for queues (in kB)
Default: 0
-extra_scorefxn <String>
Extra score function for post-batchrelax-rescoring
-extra_scorefxn_ref_structure <File>
Extra score function for post-batchrelax-rescoring reference structure for superimposition (for scorefunctions that depend on absolute coordinates such as electron denisty)
-extra_scorefxn_relax <Integer>
After doing batch relax and adding any extra_scorefunction terms do another N fast relax rounds (defaut=0)
Default: 0
-trim_proportion <Real>
No description
Default: 0.0
  • -blivens

-blivens <Boolean>
blivens option group
  • -blivens:disulfide_scorer

-disulfide_scorer <Boolean>
disulfide_scorer option group
-nds_prob <Real>
The probability of scoring a non-disulfide pair
Default: 0.0
-cys_prob <Real>
The probability of outputing a pair of non-disulf cysteines. Default to nds_prob
Default: -1.0
  • -blivens

-score_type <String>
The scoring type to use, eg for a filter.
Default: "total_score"
  • -cmiles

-cmiles <Boolean>
cmiles option group
  • -cmiles:kcluster

-kcluster <Boolean>
kcluster option group
-num_clusters <Integer>
Number of clusters to use during k clustering
  • -cmiles:jumping

-jumping <Boolean>
jumping option group
-resi <Integer>
Residue i
-resj <Integer>
Residue j
  • -crossmatch

-crossmatch <Boolean>
crossmatch option group
-clash_dis <Real>

Default: 3.0
  • -dwkulp

-dwkulp <Boolean>
dwkulp option group
-forcePolyAAfragments <String>
a single amino acid that will be used for fragment picking,default is blank which means taking actual sequence from pose
Default: ""
  • -evolution

-evolution <Boolean>
evolution option group
-parentlist <FileVector>
File(s) containing list(s) of Parent PDB files to process
-childlist <FileVector>
File(s) containing list(s) of Parent PDB files to process
-action <String>
One of the following: diversify, intensify
Default: "diversify"
-rms_threshold <Real>
RMS Clustering threshold
Default: 3.5
-rms_topmargin <Real>
RMS Clustering threshold
Default: 5.0
-targetdir <String>
Write target new parent polulation to this directory !
Default: "./"
-padding_score_filter <Real>
RMS Clustering threshold
Default: 5.0
-padding_stage2_filter <Real>
RMS Clustering threshold
Default: 15.0
  • -james

-james <Boolean>
james option group
-min_seqsep <Integer>
No description
Default: 0
-atom_names <StringVector>
No description
Default: utility::vector1<std::string>()
-dist_thresholds <RealVector>
No description
Default: utility::vector1<float>(1, 1.0)
-torsion_thresholds <RealVector>
No description
Default: utility::vector1<float>(1, 30.0)
-debug <Boolean>
No description
Default: false
-real <Real>
Option for keeping things real.
Default: 7.0
-n_designs <Integer>
total number of designs that James should make.
Default: 1
-thread_unaligned <Boolean>
basic_threading without performing an alignment
Default: false
  • -krassk

-krassk <Boolean>
krassk option group
-tail_mode <Boolean>
No description
Default: false
-tail_mode_name <Integer>
No description
Default: 1
-tail_output_file_name <String>
No description
Default: "tail_output"
  • -murphp

-murphp <Boolean>
murphp option group
-inv_kin_lig_loop_design_filename <String>
input filename to be used for inv_kin_lig_loop_design
  • -phil

-phil <Boolean>
phil option group
-nloop <Integer>
No description
Default: 10
-vall_file <String>
No description
  • -robert

-robert <Boolean>
robert option group
-pairdata_input_pdb_list <String>
Takes in a file containing a list of pdb locations paired with protocol specific data (eg: one disulfide pair)
Default: ""
-pcs_maxsub_filter <Real>
minimum normalized maxsub for PCS clustering protocol
Default: 0.9
-pcs_maxsub_rmsd <Real>
maxsub calculation's rmsd threshold
Default: 4.0
-pcs_dump_cluster <Boolean>
No description
Default: false
-pcs_cluster_coverage <Real>
cluster coverage required
Default: 0.3
-pcs_cluster_lowscoring <Boolean>
cluster lowest 20% against lowest 50%
Default: true
  • -rot_anl

-rot_anl <Boolean>
rot_anl option group
-tag <String>
nametag
Default: "."
-min <Boolean>
do sc min
Default: false
-repack <Boolean>

Default: false
-rtmin <Boolean>

Default: false
-scmove <Boolean>

Default: false
-design <Boolean>

Default: false
-dump_pdb <Boolean>
dump_pdb when pass thresh
Default: false
-nloop_scmove <Integer>
base of scmover loop (total=nloop^n_chi)
Default: 9
  • -smhybrid

-smhybrid <Boolean>
smhybrid option group
-add_cavities <Boolean>
output cavities in result pdbs
Default: false
-abinitio_design <Boolean>
do a design run in centroid mode
Default: true
-fa_refine <Boolean>
Do nobu's flxbb
Default: true
-virtual_nterm <Boolean>
remove Nterm
Default: false
-debug <Boolean>
debug
Default: false
-refine <Boolean>
don't do bit centroid moves
Default: false
-centroid_all_val <Boolean>
mutate all to VAL in centroid mode
Default: false
-subsubs_attract <Boolean>
attract subsubs togeher
Default: false
-linker_cst <Boolean>
attract N/C termini for linker
Default: false
-pseudosym <Boolean>
HACK pseudosymmetry
Default: false
-design_linker <Boolean>
allow design on added 'linker' residues
Default: true
-design <Boolean>
allow design on added 'linker' residues
Default: true
-restrict_design_to_interface <Boolean>
allow design on added 'linker' residues
Default: false
-restrict_design_to_subsub_interface <Boolean>
allow design on added 'linker' residues
Default: false
-design_hydrophobic <Boolean>
design all hydrophobic
Default: false
-add_metal_at_0 <Boolean>
DEPRECATED
Default: false
-nres_mono <Integer>
target number of residues per monomer
Default: 20
-abinitio_cycles <Integer>
number of abinitio cycles
Default: 10000
-primary_subsubunit <Integer>
primary subunut
Default: 1
-minbb <Integer>
level of bb min 0=None 1=little 2=all
Default: 1
-switch_concert_sub <Integer>
assume prmary subsub is on this subunit for concerted RB moves
Default: 1
-temperature <Real>
MC temp for cen fold
Default: 2.0
-inter_subsub_cst <Boolean>
add dis csts inter-subsub
Default: false
-rb_mag <Real>
magnitude of rb moves
Default: 1.0
-symm_def_template <File>
template for symmetry definition file
-symm_def_template_reduced <File>
template for reduced symmetry definition file
-attach_as_sc <IntegerVector>
attach the group via side chain
-attach_as_sc_sub <IntegerVector>
attach the group via side chain in this sub
-chainbreaks <BooleanVector>
close chainbreak from this subsub to the next
-design_res_files <StringVector>
files containing designable residues for each component pose
Default: ""
-fixed_res_files <StringVector>
files containing fixed residues (no repack even) for each component pose
Default: ""
-frag_res_files <StringVector>
files containing residues ok to insert frags into. will have starting ss
Default: ""
-scattach_res_files <StringVector>
files containing residues ok to scattach to.
Default: ""
-rep_edge_files <StringVector>
files containing residues which are edge strands.
Default: ""
-virtual_res_files <StringVector>
files containing residues that should be virtual
Default: ""
-jumpcut_files <StringVector>
file specifying jumps and cuts for subsubunits
Default: ""
-cst_sub_files <StringVector>
file specifying which subunits are part of a structural unit and shoudl be constrained
Default: ""
-symm_file_tag <StringVector>
label for each subunit
Default: ""
-attach_atom <StringVector>
attach atom on each subunit
Default: ""
-add_res_before <StringVector>
SS to add before each subunit region
Default: ""
-add_res_after <StringVector>
SS to add after each subunit region
Default: ""
-add_ss_before <StringVector>
residues to add
Default: ""
-add_ss_after <StringVector>
SS to add after each subunit region
Default: ""
-add_atom_at_cen <StringVector>
SS to add after each subunit region
Default: ""
-attach_rsd <StringVector>
attach rsd on each subunit
Default: ""
  • -threadsc

-threadsc <Boolean>
threadsc option group
-src_chain <String>
Chain of source pdb
-trg_chain <String>
Chain of target pdb
-src_first_resid <Integer>
Residue id of first residue in source pdb range
-trg_first_resid <Integer>
Residue id of first residue in source pdb range
-nres <Integer>
Number of residues to be threaded
-trg_anchor <Integer>
anchor residue for backbone threading
  • -ufv

-ufv <Boolean>
ufv option group
-left <Integer>
left endpoint
-right <Integer>
right endpoint
-ss <String>
secondary structure string
-aa_during_build <String>
amino acid string during centroid build
-aa_during_design_refine <String>
amino acid string during design-refine
-keep_junction_torsions <Boolean>
when rebuilding loops, keep (approx) the original torsions at the junctions of the loop endpoints
Default: false
-ufv_loops <File>
use this multiple loop file in place of specifying single loop options on command line
-use_fullmer <Boolean>
use full-mer fragments when building loop
Default: false
-centroid_loop_mover <String>
the centroid loop mover to use
Default: "RemodelLoopMover"
-no_neighborhood_design <Boolean>
only repack the neighborhood of the loop, don't design
Default: false
-dr_cycles <Integer>
design-refine cycles
Default: 3
-centroid_sfx <String>
filename of the centroid score function to use,
-centroid_sfx_patch <String>
filename of the centroid score function patch to use,
-fullatom_sfx <String>
filename of the full-atom score function to use
-fullatom_sfx_patch <String>
filename of the full-atom score function patch to use
  • -ufv:insert

-insert <Boolean>
insert option group
-insert_pdb <File>
pdb of insert structure
-attached_pdb <File>
pdb of structure in rigid body relationship with insert structure
-connection_scheme <String>
enforce type of insertion: choose either n2c or c2n
  • -willmatch

-willmatch <Boolean>
willmatch option group
-write_reduced_matchset <StringVector>
<name> <pdb1> <pdb2> ...
-interface_size <Real>
num CB-CB within 8A
Default: 30
-max_dis_any <Real>

Default: 3.0
-max_dis_all <Real>

Default: 2.6
-max_dis_hb <Real>

Default: 3.2
-min_dis_hb <Real>

Default: 2.2
-max_dis_hb_colinear <Real>

Default: 0.7
-max_dis_metal <Real>

Default: 1.0
-max_ang_metal <Real>

Default: 5.0
-clash_dis <Real>

Default: 3.5
-c2_linker_dist <Real>

Default: 3.5
-identical_match_dis <Real>

Default: 0.0001
-chi1_increment <Real>

Default: 10.0
-chi2_increment <Real>

Default: 20.0
-c2_symm_increment <Real>

Default: 20.0
-cb_sasa_thresh <Real>

Default: 20.0
-design_interface <Boolean>

Default: true
-chilist <File>

-fixed_res <File>

-native1 <File>

-native2 <File>

-exclude_res1 <File>

Default: ""
-exclude_res2 <File>

Default: ""
-taglist <File>

-residues <IntegerVector>

-symmetry_d2 <Boolean>

Default: false
-symmetry_c2_dock <Boolean>

Default: false
-splitwork <IntegerVector>

-exclude_ala <Boolean>

Default: false
-match_overlap_dis <Real>
distance under which to consider matches redundant
Default: 00.20
-match_overlap_ang <Real>
ang(deg) under which to consider matches redundant
Default: 10.00
-forbid_residues <IntegerVector>
disallow residues for matching
-poi <RealVector>
xyz coords of some site of interest
-poidis <Real>
poi distance threshold
-homodimer <Boolean>
examine only homodimer configs
Default: false
-fa_dun_thresh <Real>

Default: 6.0