[gmx-users] symmetric restrains

[Bert de Groot]

Hi,

some time ago, I wrote an x-ray structure refinement module for gromacs (2.1 at that time I believe)
which does include symmetry restraints (and constraints), however I only implemented a few
symmetry groups (P1, P4 and P4212 IIRC) and the module never made it to production
level (although most basic features seem to work). If anyone's interested, just drop me an email
and I'd be happy to share the code.

--

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
37077 Goettingen, Germany

tel: +49-551-2012308, fax: +49-551-2012302

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/073
____________________________________________________________________________