[gmx-users] Different nstxout and nstvout in mdp file gives totally different trajectory

[van Bemmelen]

Hi Tanping,

This may seem irrelevant, but are you using PME? And which version of
GROMACS is it?

Greetings,
Jeroen


>Date: Sun, 7 Oct 2007 08:46:04 -0700 (PDT)
>From: Tanping Li <jia_11_osu at yahoo.com>
>Subject: Re: [gmx-users] Different nstxout and nstvout in mdp file
>	gives	totally different trajectory
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Message-ID: <288295.42898.qm at web51706.mail.re2.yahoo.com>
>Content-Type: text/plain; charset=iso-8859-1
>
>Dear Tsjerk,
>
>Thanks for your help.
>
>I run the two jobs on a cluster, maybe on different nodes;
>
>After just a few hundreds ps, the coordinates of the system 
>differs a lot. When I calculate the distance between two 
>atoms, there is about 1.5A difference;
>
>Everything else in mdp file is exactly same.
>
>
>Yours
>Tanping