[gmx-users] unusual density

[David van der Spoel]

On Fri, 11 Oct 2002, [gb2312] Áõ ËÉ°Ø wrote:

>hi, gang:
>
>I met something strange when trying build up an equilibrated box of
>methanol. Before MD I adjusted density to 790, then I used T-coupling and
>P-coupling with normal temperature and pressure, however, after 100ps MD
>the density of the box changed to about 1000. There seemed to be an
>implosion. I am confused. What's the matter? Did I use too small coupling
>time or MD time? 
Which methanol is that? Please check previous methanol discussions on the
list.

>Any help! 
>
>Best Regards! 
>
>Songbai Liu
>
>
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Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 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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