Re: [modeller_usage] Restraint conversion

[Modeller Caretaker <modeller-care@ucsf.edu>]

On 10/27/11 4:09 AM, Matthias Schmidt wrote:
> Are there tools or scripts out there that can convert Modeller
> restraints (eg. rsr files) to Gromacs distance restraints? If not, how
> would you go at it?

The format is pretty simple, so it certainly wouldn't be that hard to 
do. The format is described at
http://salilab.org/modeller/9.10/manual/node475.html

Note, however, that not all static restraints are distance restraints, 
and not all forms are the same (e.g. most are harmonic, but some are 
cubic splines). And some restraints such as DOPE are dynamic and not 
stored in the .rsr file.

The Integrative Modeling Platform, IMP, has an IMP.modeller module that 
converts all Modeller restraints to their IMP equivalents, so you could 
also use that Python code to help you. (Since it handles almost all 
restraint types, and also handles internal coordinates and dynamic 
restraints, it's a bit more involved.) See the 
load_static_restraints_file() method in the ModelLoader class at
http://svn.salilab.org/imp/trunk/modules/modeller/pyext/IMP_modeller_init.i

	Ben Webb, Modeller Caretaker
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