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Problems building under different OS

I'll do two posts about two different problems I'm having under MacOS and Ubuntu. First:

Trying to build from PyRosetta.develop@54516 on Mac OS X Lion 10.7.5 with (and linking against) python 2.7.3 installed with homebrew.

Main Problem
The build itself completes (with a couple of exceptions - see end of this post) with errors like this:

darwin.compile.c++ bin.v2/libs/python/build/darwin-4.2.1/release/threading-multi/object/function.o

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PyRosetta coding subtleties

This works:
rbptmvr=rigid.RigidBodyPerturbMover(2, rotation_magnitude, translation_magnitude)
sequence_mover.add_mover( rbptmvr )

This does not:
sequence_mover.add_mover( rigid.RigidBodyPerturbMover(2, rotation_magnitude, translation_magnitude) )

My question is, why is the intermediate reference necessary?
I feel as if there is something fundamental about how to code in PyRosetta that I'm missing.

The error is different depending on what is nested.
Here is an example caused by the second statement above:

Traceback (most recent call last):

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loopmodel thinks there are no residues in the pose

I tried to do some loop modeling and now I have this strange problem. Loop modeling no longer works even though I've used it in the past.
Rosetta seems to think that there are no residues in the pose although relax works fine on the same pdb. I tried a very simple test (see below) to try to get it to work but the result is the same. The same problem occurs in both OSX and LInux. What could be the source of this problem?

With the release version I get this message:
ERROR: Start pose and native pose don't match in length

With the debug version I get this message:

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Is it CS-HM Rosetta restraint derivation i.e cm_scripts in Rosetta 3.3 bundles?

Hi,

Can someone point me to the location of cm_scripts in Rosetta 3.3? It seems like I couldn't find it in rosetta3.3_bundles. Please also let me know if it is located in greater versions.

Also how to configure several options in the file cm_scripts/rosetta_cm.conf? There is no detail instruction in CS-HM Rosetta paper.

Thanks in advance for the information.

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Re: Using a database of loop conformations together with de novo folding protocol

Hi,

I want to know two things about a design experiment involving loop modeling:-
1. I have a database of loop conformations, that I have extracted from PDB. I want to model those conformations onto a beta-hairpin structure. How can I do that ??
2. Is it possible to apply de-novo folding protocol only for the loop-sequence, keeping the hairpin sequence unaltered.

----------
Bharat

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mpi building error

Hey everyone, I'm trying to compile in mpi mode on a cluster. I used:
./scons.py bin mode=release cxx=icc extras=mpi

First, everything looked good but almost after 3 hours latter i had an error;


src/protocols/features/ReportToDB.cc(107): warning #780: using-declaration ignored -- it refers to the current namespace
using protocols::features::ProteinRMSDFeatures;
^
src/protocols/features/ReportToDB.cc(108): warning #780: using-declaration ignored -- it refers to the current namespace
using protocols::features::ProtocolFeatures;
^

Post Situation: 

is there a preferred way to enforce an hydrogen bond ?

In an ab_initio run with restraints, is there a preferred way to introduce a hydrogen bond ie. in cases where a sheet is known from a series of reliable observations ? Is it acceptable to include an HN-O/N-O restraint or is there a better way that allows the Rosetta engine to handle the details of geometry/distance?

thank you
logan

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create a centroid file from structure or NOE list

I'm using an ab initio script to preform a structure calculation with NOE restraints (i,i+3 or longer). The _fa NOE file, as I understand it, only activates at one stage. Is it better to create a centroid file for earlier stages of the calculation? Is it necessary ?

As well, would someone be willing to share a structure generation script with me ? I'm sure I could be doing it better. As things go, I have method to generate a little protein structure from NOEs and coordinate a Zn ion with 3xCys/1xHis, below. I would appreciate the help to make it better and more efficient.

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multiple cst files

Is there a way to use multiple cst files in a structure calculation? Like this ?

-constraints:cst_file input/file1.cst
-constraints:cst_file input/file2.cst

-constraints:cst_fa_file input/file3_fa.cst
-constraints:cst_fa_file input/file4_fa.cst

Or do file1/file2 and file3/file4 have to be concatenated into one file ?

thank you !
logan

Post Situation: 

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