[gmx-users] box exploding

David van der Spoel spoel at xray.bmc.uu.se
Mon Sep 1 14:04:00 CEST 2003

On Mon, 2003-09-01 at 13:37, Yuguang Mu wrote:
> Dear all,
> I found an interesting thing, let say, I have a molecule in a box
> with the  same water model, with pme, and same equilirium process,
> fixing box at first, and then let the pressure coupling on.
> The different force fields turns out quite different.
> one force field gives quite good density, box length converges quickly.
> But one force field can not give the correct density, the box length
> always grows, and in the end box exploding.
> Here the general question, what main factors effect the equiliration
> features of the box, I think the virial , isn't it ?
Yes, and hence the pressure.

It seems that you simply have a force field problem. Please specify more

> Suppose both force fields  should describe the simulated system
> reasonably ? Why the pressure coupling give so different results ?
> By the way, this finding is not  only a case study, I have tried
> several different systems, it turns out the same.
> 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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