[gmx-users] how to keep the simulation box during simulation
spoel at xray.bmc.uu.se
Tue Dec 16 16:43:01 CET 2003
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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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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