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

[Itamar Kass]

   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 ?
>
> XAvier
>
>
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