[gmx-users] energy_excl in vacuum.

[David van der Spoel]

On Sat, 21 May 2005 xieyh at hkusua.hku.hk wrote:

>Dear users:
>
>I encountered a very strange thing when simulating in vacuum.
>
>Firstly, I do a simulation in water with some pairs of energy_excl, and the
>result is very reasonable. However, everything is the same, when I do such
>simulation in vacuum, the result is almost one order smaller than theoretical
>value. 
what result?

>
>I actually can not find out the reason. Does anybody do simulations in vacuum,
>also with energy_excl? Whether there are some special requests under such kind
>of case?
>
>Thanks.
>
>
>Xie Yinghong
>Hong Kong Univ.
>
>
>
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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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