[gmx-users] cell exploding

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 10 16:48:16 CET 2003


On Mon, 2003-03-10 at 10:32, Yuguang Mu 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 ?
maybe too tight p coupling. Set tau_p to 1 ps.

> 
> 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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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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