Dear Jeroen, I am using gromacs-3.2.1, and PME. Is that the problem?
Yours Tanping --- van Bemmelen <[EMAIL PROTECTED]> wrote: > 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 <[EMAIL PROTECTED]> > >Subject: Re: [gmx-users] Different nstxout and > nstvout in mdp file > > gives totally different trajectory > >To: Discussion list for GROMACS users > <[email protected]> > >Message-ID: > <[EMAIL PROTECTED]> > >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 > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the > list. Use the > www interface or send it to > [EMAIL PROTECTED] > Can't post? Read > http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
