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Trehalose

Category: 
Small Molecules

Hi,  I am having trouble minimizing a protein that contains trehalose. Unfortunately, Rosetta does not like trehalose and always deforms it.  

I have no problems with glucose, that's weird because trehalose is a glucose disaccharide.   I am using the flag -include_sugars and the relaxed structure has unrealistic energies because it forces the formation of non-existing bonds.  The main problem is that rosetta assumes it is ->2)-alpha-D-GlucP

 

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Proper indexing of grafted residues by CCDEndsGraftMover

Category: 
Design

I found that the grafted residues by CCDEndsGraftMover do not have proper indexing. They have no chain ID, and all residue numbers are 0. If the XML option copy_pdbinfo was set to 1, the grafted residues just shared the same chain ID and residue number as the original segment. I am wondering if there are any movers that do the following tasks.

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Sequence symmetry during FastDesign for repeat protein design

Category: 
Design

I want to design a repeat protein that self-assembles into a designed structure. As a result, I want each repeat to acquire the same sequence after the FastDesign mover. Is it possible that during FastDesign mover, all repeats are mutated the same way? Is there any Taskoperation (or mover) I can call to set up such a constraint?

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PDB weird to PDB rosetta friendly

Category: 
Small Molecules

Dear all,

 

I want to relax a protein with a ligand in a specific position using the simple "relax.linuxgccrelease" program. However, I found that if the atom names (third column at the PDB) are not as expected, the output "relaxed" PDB shows a weird ligand (it looks more like an insect than a molecule), regardless if the ligand is already parameterized in Rosetta (Sorbitol [SOR] in this case). Once the atom names are fixed, the relaxed structures make sense.

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Multiple Relax runnings

Category: 
Docking

Greetings everyone,

I actually have a general question, nothing specific to a rosetta protocol. But whenever I tried running multiple calculations on a HPC that uses the same application at the same time - i.e. run 3 relax protocol for protein-protein docking, the calculations simply just stop without giving me any  ROSETTA_CRASH.log, or even going through all models. What might  be the reason? What can I do ?

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Using specific rotamers

Category: 
Docking

We're trying to run a docking study between two proteins, with the protein to be docked has a few residues with some rotamers. We want to fix these rotamers, but no matter what we try, Rosetta seems to change the rotamers between the poses. Is there a way for the rotamers to be completely fixed, so that we are docking the same version of the protein in each pose?

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machine designation 'ppc64le' is unsupported

Category: 
Compilation

Hi,

I'm trying to compile rosetta 2021.16.61629 at cineca but it seems that ppc64le is unsupported. Any help on what to do to fix this would be much appreciated. Please see below:

scons bin mode=release extras=mpi extras=hdf5 

Traceback (most recent call last):

 File "/m100_work/icei_Marfor2_0/UBQ/rosetta_bin_linux_2021.16.61629_bundle/main/source/SConstruct", line 183, in main

    build = SConscript("tools/build/setup.py")

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Macrocycle from a C-terminal amidated peptide

Category: 
Non-Canonical Peptides

Hello,

I want to generate a macrocycle of a 10 residues peptide, that has an amidated C-terminal residue.

For this, I am playing with simple_cycpep_predict with the -cyclic_peptide:cyclization_type sidechain_isopeptide flag to get crosslinked sidechains between positions 5 and 10, i.e, LYS5 ... ASP10 (ASP10 is amidated). I have a lineal peptide pdb of the same sequence that I would use as native). My command line and flags are:

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