[gmx-users] how to keep the simulation box during simulation
ikass at cc.huji.ac.il
Tue Dec 16 16:29:01 CET 2003
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?
----- 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 ?
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