Subject: [IMP-dev] automatic force field restraint setup
From: Dave Barkan <>
Date: Mon, 12 Jul 2010 15:31:41 -0700
Reply-to: List for IMP development <>
I was wondering if there is a quick way to set up force field restraints
on a hierarchy of atoms generated by read_pdb()? Right now I have to
explicitly set up three or four types of restraints myself (following
the protocol in the charm_forcefield.py example in the atom module).
This is likely to be re-implemented often and it would be nice if IMP
provided an easy way to do this.
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).