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Problems with Ligand Docking

Hi everyone,
I am attempting to run a blind dock of a ligand (chain X) into a protein complex (chains ABCDEF). However, try as I might, I seem to always encounter problems. Currently, despite the fact that the flags I'm using should perturb the ligand by a significant amount, the resulting structures are virtually identical (for all chains) to the starting structure, except all chains have been rotated.
Here are my current command line flags:

-in:path:database /ifs/scratch/saxen/rosetta_database
-in:file:s struct_rpk_C2E.pdb

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Problem building PyRosetta from source

Hi guys.

We are trying to build PyRosetta from source on the same machine(s) we ran into errors with before.

( http://www.rosettacommons.org/content/problem-running-pyrosetta-redhatce... )

Instructions in /src/python/bindings were followed.
The compile works for a long time, and then fails. Both 3.2 and 3.3 were attempted. Both halt at different points and result in different errors. The beginning and end of the build log are attached:

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gcc/scons Rosetta3.3 compile error on RHEL5, 32bit Linux, scons0.98.4, python2.6.2, gcc 4.1.2

Hi guys,
I'm getting a strange error during the build process when I try to compile the new 3.3 version. I haven't had problems on the same computer/setup with previous versions. The problem appears to be that scons is passing bad commandline options to gcc, specifically a '- s t d = c 9 9' string where the spaces are giving gcc hiccups. Any ideas? I tried correcting the gcc commandline, running separately, then going back to the scons commands again. It just has a problem on the next compilation instead. Scons output is below.

thanks!

-Louis

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ERROR: no fragment to compute secondary structure

Hi,im now doing the structure prediction using Abinitio way.
But when i run the command,i get this error:
ERROR: no fragment to compute secondary structure
ERROR:: Exit from: src/core/conformation/SecondaryStructure.cc line: 67

in my input files there,i already included :aat000_03_05.200_v1_3.rtf, aat000_09_05.200_v1_3.rtf and the fasta file as well...

So may i know what is the problem?

tq!

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relax with resfile

the relax protocol in 3.2.1 doesn't seem to be recognizing my resfile. I want to relax my structure as close to the native as possible (rotamers, backbone) and slowly allow more freedom.

relax.mpi.linuxgccrelease -database /home/gw/rosetta3.2.1/rosetta_database/ -s input.pdb -ex1 -ex2 -use_input_sc -extra_res_fa /home/gw/rosetta3.2.1/rosetta_database/chemical/residue_type_sets/fa_standard/residue_types/water/TP5.params -relax:fast -resfile natro.txt -nstruct 250 -overwrite

Here is the resfile, natro.txt:

NATAA
start
45 A NATRO #i45
46 A NATRO
47 A NATRO #n47
48 A NATRO

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