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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>There was a bug with PME and position restraints in the CVS version,<br>but that has been fixed a month ago. This bug has exactly the behavior<br>you describe, posres should work ok with separate pme nodes (nnodes >= 12),<br>but not without (1 < nnodes < 12).<br><br>So I assume you are not using the most recent CVS version?<br><br>Berk.<br></div><br><hr id="stopSpelling">> Date: Tue, 15 Jul 2008 18:17:10 +0200<br>> From: vaiana@physik.uni-bielefeld.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] cvs version and position restraints...<br>> <br>> Hi everyone,<br>> <br>> I have a small DNA duplex in a dodecahedron box. Amber forcefield. Spce <br>> water. I have position restraints defined for the whole duplex in my <br>> topology. I'm running exactly the same input script on 2, 4 and on 12 <br>> cpus. The one with 12 produces a trajectory in which it is quite clear <br>> that the restraints are working: the stronger the restraints on a given <br>> set of atoms, the less these atoms move away from the equilibrium <br>> position during the simulation. With 4 and 2 cpus, it is af if no <br>> restraints are used (the whole system tumbles and moves around the box), <br>> although I do see energy terms for the restraints in the log file...<br>> I'm using the CVS version (downloaded June 4th).<br>> I'm not sure but I think I remember someone having a similar problem on <br>> version 3.2 but I don't remember how/if it was solved. I couldn't find <br>> anything on the mailing lists.<br>> Any clue about what's going on?<br>> <br>> Thanks,<br>> Andrea<br>> <br>> <br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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