[gmx-users] mdrun in vacuum circumstance

[David]

On Tue, 2002-12-17 at 07:09, nanyu101 wrote:
> Hi,
>   Can I optimize my molecule in vacuum circumstance? If so,how can I manage it?
>   I did know optimize a molecule in hydration circumstance.If I do it in vacuum circumstance,I suppose that I needn't create a box with genbox.
>   Would some one tell me how to do it?
this is an exercise (s-peptide) in the gromacs tutorial. No water, but
you do need a box that fits the system, unless you have zero cutoff. 

> 
> Thanks.
> Xianhui
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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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