[gmx-users] compressibility chloroform?

[Rainer Boeckmann]

Dear Peter,

which time constant for pressure coupling do you use? Try increasing 
tau_p - most presumably this will help.

Cheers,
rainer


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 
> fine?
>
> Cheers
> Peter
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-- 
__________________________________________________________
Dr. Rainer Böckmann
Computational Structural Biology - Biochemistry Department
University of Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
tel:    ++41-(0)1-63-555-93 - fax:    ++41-(0)1-63-568-62
email: rainer at bioc.unizh.ch
http://www.biochem-caflisch.unizh.ch/rainer/
___________________________________________________________