[gmx-users] freezegroups and pressure

Bert de Groot bgroot at gwdg.de
Tue Mar 12 17:21:41 CET 2002


I'm having a strange problem (both in 3.05 and 3.1) with freezegroups.
With freezegroups turned on (eg on a group of water molecules) I get
strange (high) pressures. The problem arises both with and without pressure
coupling, the only difference is that the pressure rises faster with
pressure coupling on. Pressures are OK if I release the freezegroup,
both with constant volume and pressure. Pressures are also OK if I
exclude all non-bonded interactions with the freezegroup (using energygrp_excl),
but I'm actually interested in the interactions with the freezegroups,
so I don't want to use energygrp_excl.

any ideas? Thanks a lot!


Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de

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