[gmx-users] T-coupling/freeze groups

Rainer Boeckmann rboeckm at gwdg.de
Wed Apr 17 09:45:02 CEST 2002


simulating a large water box at 1000bar with a numer of atoms (1000) freezed I
get a continuous temperature increase of 4K during 10ps after switching off the
temperature coupling. For the freezed atom group the non-bonded interactions are
additionally excluded. Does anyone know about the source of this temperature



Rainer Böckmann
Theoretical Molecular Biophysics Group
Max-Planck-Institute for Biophysical Chemistry
Am Faßberg 11
D-37077 Göttingen

Tel.: +49(551)201-1141, Fax.: +49(551)201-1089
email: rboeckm at gwdg.de

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