[gmx-users] cell exploding

[Eric Jakobsson]

You may have set the time constant for the pressure coupling to be too 
fast.  The virial fluctuates a lot, so if you try to follow it too closely, 
you make the system unstable by overcorrecting, and the effect that you 
observe occurs.

Eric

At 10:32 AM 3/10/2003 +0100, you wrote:
>Hi Gmx-users,
>My simulation system is RNA + water + Na+
>If I did it without pressure coupling, the simulation is quite OK.
>But when I switch on the pressure coupling,
>the box begins exploding then crash after around 100 ps.
>
>Do you know some reasons ?
>
>Dr. Yuguang Mu
>Institute for Physical and Theoretical Chemistry
>J.W. Goethe University Frankfurt am Main
>Marie Curie Str. 11
>60439 Frankfurt/Main, Germany
>Tel: +49-(0)69-798-29711
>
>
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---------------------------------
Eric Jakobsson, Ph.D.
Professor, Department of Molecular and Integrative Physiology, and of 
Biochemistry
Senior Research Scientist, National Center for Supercomputing Applications
Professor, Beckman Institute for Advanced Science and Technology
4021 Beckman Institute, mc251
405 N. Mathews Avenue
University of Illinois, Urbana, IL 61801
ph. 217-244-2896       fax 217-244-2909