[gmx-users] pressure scaling
dinter at rc.m-kagaku.co.jp
Tue Aug 3 10:17:11 CEST 2004
LR:long range interaction,
rvdw=1.3, rcoulomb=1.3, rlist=1.1 and nstlist=10
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]On Behalf Of Berk Hess
Sent: mardi 3 août 2004 17:13
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] pressure scaling
>From: "nicolas Dinter" <dinter at rc.m-kagaku.co.jp>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: RE: [gmx-users] pressure scaling
>Date: Tue, 3 Aug 2004 17:03:52 +0900
>I started with a very large box and reduced it by NPT, and get equilibrium
>box. But I didn't have LR interaction, so I changed rlist and get it, but
>the simulation crash by the pressure scaling.
>I tryied the way of Yuguang to solve it, but the problem remains, later but
>Do I have to rebegin all the reducing box procedure because I didn't have
I guess so.
But I have no idea what you mean by LR interaction.
What are your rvdw, rcoulomb, rlist and nstlist?
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