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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>Indeed this is the problem.<br>I have fixed it in CVS for the Gromacs 4 release.<br><br>Thanks for reporting this bug,<br><br>Berk.<br></div><br><br><hr id="stopSpelling">> From: lulanyuan@msn.com<br>> To: gmx-users@gromacs.org<br>> Date: Tue, 12 Aug 2008 19:51:17 -0400<br>> Subject: [gmx-users] A bug of trjconv for force output?<br>> <br>> <br>> Hello All,<br>> I just found a strange problem for the gromacs tool trjconv. I have a trajectory (and the tpr file) which contains three groups of molecules and x,v and f. When I use trjconv to output the trajectory of the 1st group, everything is fine. For example, I have A,B and C groups in my trajectory and I choose A only at the prompt of trjconv and use "-force" option to include forces in my output trajectory of A only. But if I want a trajectory of C only, I found the output forces were wrong. Positions and velocities are right in this case. It seems to me the trjconv just pick the first N force numbers to write where N is the total number of atoms in group C. In fact these forces belong to group A and B. This "logic" of trjconv explains why the output is correct if I choose the first group A to write.<br>> Some month ago I reported a problem regarding the deshuf.ndx and the wrong force output. I think that problem is related to this problem. Because fewer people use forces, I think this is the reason these bugs haven't been found before. I appreciate if some authors can fix them.<br>> Thanks.<br>> Lanyuan Lu <br>> _________________________________________________________________<br>> 用手机MSN聊天写邮件看空间，无限沟通，分享精彩！<br>> http://mobile.msn.com.cn/<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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