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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>Did you make your DMSO molecule completely rigid?<br><br>Berk.<br></div><br><hr id="stopSpelling">> Date: Wed, 12 Mar 2008 12:18:08 +0100<br>> From: andreas.frank@ch.tum.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] DMSO G53a6 FF in Gromacs<br>> <br>> Dear Gromacs Users,<br>> <br>> I simulated the preequilibrated box of DMSO that is located in the <br>> Gromacs Force Field Distribution with the G53a6 Gromos FF parameters <br>> (adapted from the Geerke et. al paper in J Phys Chem B, 108 (2004)). <br>> After temperature equilibration I performed a NPT run but in contrast to <br>> the reported density of 1095 kg m-3 I always get values around 1108 kg <br>> m-3. I used berendsen pressure coupling as well as reaction field for <br>> treating long-range interactions with 0.8 / 1.4 cut-offs.<br>> I looked through the Gromacs archive but couldnt find an answer for <br>> this problem. Has anyone an idea what could be the reason for this result?<br>> <br>> Thanks for any comments!<br>> <br>> Best regards,<br>> <br>> Andreas<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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