[gmx-users] compressibility chloroform?
rainer at bioc.unizh.ch
Wed Mar 17 16:37:01 CET 2004
which time constant for pressure coupling do you use? Try increasing
tau_p - most presumably this will help.
Peter Zoon wrote:
> Dear gmx-users,
> I'm running a simulation of a rotaxane in acteonitrile everything
> works out fine, but when I change to chloroform (I downloaded the
> files from gromacs website) the simulation crashes almost instantly.
> The pressure scaling exceeds 1%..
> The compressibilty is set to 4.5e-5 is this also correct for chloroform?
> If this is the correct, does anyone has suggestions why this
> simulation crashes immediately and the one with MeCN are running just
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Dr. Rainer Böckmann
Computational Structural Biology - Biochemistry Department
University of Zürich
CH-8057 Zürich, Switzerland
tel: ++41-(0)1-63-555-93 - fax: ++41-(0)1-63-568-62
email: rainer at bioc.unizh.ch
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