[gmx-developers] artificial forces in MD of lipid bilayer system

[Rainer Böckmann]

Dear Developers:

we reproduced the extraction of a lipid out of a bilayer reported two 
weeks ago for a mixed system, now for a pure POPC lipid bilayer, using 
the Berger forcefield (gromacs 3.3.1, x86_64).
A lipid is extracted within 100ps when using 8 procs, the bilayer stays 
intact on 4 procs and also when manually distributing the atoms across 
the nodes with the -load option of grompp. A bugzilla with all necessary 
files is submitted.

Best wishes,
Rainer


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Dr. Rainer Böckmann
Theoretical & Computational Membrane Biology
Center for Bioinformatics Saar
Universität des Saarlandes
Gebäude C7.1 (17.1), EG
D-66041 Saarbrücken, Germany
Phone: ++49 +681 302-64169  FAX: ++49 +681 302-64180
E-Mail: rainer at bioinformatik.uni-saarland.de
http://www.bioinf.uni-sb.de/RB/
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