[IMP-dev] automatic force field restraint setup

Hi all,

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).

thanks, db