[gmx-users] NMA in vaccum or water?

[David]

On Thu, 2003-02-27 at 06:23, Ruben Martinez Buey wrote:
> > Hi David,
> 
> Thanks al ot for your reply,
> 
> >
> > >
> > > OK, but how can I do that (a water shell with 1-2 layers of water molecules (and
> > > internal waters))?
> >
> > genbox -shell XXX
> >
> 
> Have I to generate a box previously with editconf??
> If I want only an external layer of water, what value for XXX should I enter?
trial and error and rasmol will tell you.

> Thanks in advance,
> with best wishes
> Ruben
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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