[gmx-users] Different nstxout and nstvout in mdp file gives totally different trajectory
J.J.M.vanBemmelen at student.TUDelft.NL
Sun Oct 7 20:07:30 CEST 2007
This may seem irrelevant, but are you using PME? And which version of
GROMACS is it?
>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
>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.
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