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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>Did you read my previous mail?<br></div><br>Indeed mdrun does not work for vsite aromatics in Gromacs 4.0.<br>These were some other mails on that topic this day.<br>I think you were (un)lucky that grompp did work in Gromacs 3.3.<br><br>As I said, I would not use vsite aromatics.<br>Simply use vsite hydrogens and a time step of 5 fs.<br><br>Berk<br><br><hr id="stopSpelling">> From: genesup@gmail.com<br>> To: gmx-users@gromacs.org<br>> Date: Tue, 4 Nov 2008 18:11:23 +0300<br>> Subject: [gmx-users] RE: Problem with setting vsite=aromatics on OPLSAA<br>> <br>> OK,<br>> I`ve switched from version 3.3.3 to 4.0 and now I do not have a<br>> segmentation fault when setting -vsite aromatics with OPLSAA.<br>> <br>> Instead when I build trp and execute mdrun it trews the following error:<br>> <br>> ------------------------------------------------------------------------<br>> Program mdrun, VERSION 4.0<br>> Source code file: vsite.c, line: 1504<br>> <br>> Fatal error:<br>> Virtual site atom 133 is part of a charge group of only virtual sites,<br>> but its first constructing atom (139) is part of a different charge<br>> group, this combination is not allowed<br>> ------------------------------------------------------------------------<br>> <br>> Any suggestions on how to make it work?<br>> Thank you.<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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