[gmx-users] maximum number of molecules

[Rainer Boeckmann]

Hi,

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

--
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