[gmx-users] A question on Berendsen NVT ensemble

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 30 22:17:41 CEST 2002

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.

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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