[gmx-users] A question on Berendsen NVT ensemble

[David van der Spoel]

On Tue, 30 Apr 2002, Lianqing Zheng wrote:

>Thanks, David. The density is about 2.2g/cm^3(1536 atoms in a cubic of a
>length of 2.866nm.) I found that the initial pressure is very high
>(~10^10Pa). Is it also due to the high density?
Of course there is a correlation. You didn't say what material this is,
but if it is physical to have such a density at this temperature your
model is not good enough. However at 7000K even tungsten is a liquid
(or gas?) ... On the other hand, diamond has higher density and very high
melting point.

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://zorn.bmc.uu.se/~spoel
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