Re: [IMP-dev] automatic force field restraint setup
To: List for IMP development <>
Subject: Re: [IMP-dev] automatic force field restraint setup
From: Daniel Russel <>
Date: Mon, 12 Jul 2010 20:45:51 -0700
Reply-to: List for IMP development <>
> Indeed - this is a common task. I have such a simplified wrapper
> available but haven't added it yet. Note that there are several steps
> because "adding a forcefield" isn't just a case of adding a restraint,
> but also requires topology, etc. to be set up properly.
One should be able to just cache the topology in the particles. The rigid body related scores do similar things (a hierarchy is built if it is not found and cached in the particle).
>> Maybe less useful to others, but potentially to me, would be if you
>> could specify a region of the protein to which to add the forcefield
>> restraints (instead of the whole PDB you just read in).
> You can create topology for any Hierarchy - doesn't have to be the
> entire PDB, but could be a single chain, for example.
Part of a chain?