[gmx-users] Bilayer explosion!
David van der Spoel
spoel at xray.bmc.uu.se
Tue Nov 13 20:51:58 CET 2001
Could it be that you have problems with too tight pressure coupling? If
your time constants are too small (especially with anisotropic coupling)
the algorithm may become unstable, start oscillatin and finally explode.
For membrane systems you should use anisotropic coupling, but the time
constants should be at least 5 ps since you don't have the averaging
effect as in isotropic coupling. Also check your compressibility, which
should be roughly 5e-5
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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