[gmx-users] maximum number of molecules

Rainer Boeckmann rboeckm at gwdg.de
Thu Apr 18 15:17:50 CEST 2002


a few weeks ago there was a question concerning the maximum number of atoms
allowed in GROMACS (2^31-1). I now realized that the maximum number of molecules
is limited to about 100.000 - not in mdrun but one gets problems in preparing
large systems using editconf. editconf may write wrong coordinates and/or
velocities when converting files.


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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