[gmx-users] maximum number of molecules

David van der Spoel spoel at xray.bmc.uu.se
Fri Apr 19 02:21:37 CEST 2002

On Thu, 18 Apr 2002, Rainer Boeckmann wrote:

>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.
No it works. Just try it. The largest runs in gromacs we have done here 
are 450,000 atoms.

>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
>gmx-users mailing list
>gmx-users at gromacs.org
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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