[gmx-users] how to keep the simulation box during simulation

[David]

On Tue, 2003-12-16 at 16:26, Itamar Kass wrote:
>    Dear Xavier, I put compressibility 0 on the z axes in order to let this
> axis to change, and to prevent changes in the xy plane, is that wronge?
> 
compressibility 0 means incompressible.


> 
> ----- Original Message ----- 
> From: "Xavier Periole" <x.periole at chem.rug.nl>
> To: <gmx-users at gromacs.org>
> Sent: Tuesday, December 16, 2003 5:15 PM
> Subject: Re: [gmx-users] how to keep the simulation box during simulation
> 
> 
> >
> > You are using
> >
> > rlist                =  1.3
> > coulombtype     =  PME
> > rcoulomb             =  1.3
> > rvdw                 =   1.3
> >
> > That is a very strange set up !!! In general when PME is used
> > you don't want it real space to be that large. 1.0 seem to sufficient.
> >
> > for your pressure you put compressibility o.o on the z axes !! That is
> > really what you want ?
> >
> > XAvier
> >
> >
> > _______________________________________________
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> >
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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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