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I tested on your system and got good results.<br>There is still a tricky issue: the pull COM is still determined<br>in the "standard" way by summing distances from the pbcatom.<br>Therefore atoms should not change nearest image from he pbcatom.<br>This would result in nasty noise in the pull COM and force.<br><br>I would suggest that you try to run the master branch and check<br>if that works.<br><br>Berk<br><br>> Date: Mon, 21 Sep 2009 14:31:34 +0200<br>> From: alexander.herz@mytum.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] direction_periodic<br>> <br>> Hey,<br>> <br>> after some pain of merging the dev branch into our 4.0.5 version I got<br>> the new pull mode "direction_periodic"<br>> running over the weekend. There's some weird rotation of the pulled<br>> objects going on and pbc seem weird as well (there are water molecules<br>> in those positions where I'd expect the periodic image of my diamond<br>> slab which leaves the box at one side). I guess you tested the new pull<br>> mode somehow, so any ideas what's going on here? I'm still trying to<br>> perform the same experiment for which I send you the input files while<br>> ago and for which you kindly implemented the new pull mode.<br>> <br>> Thx for your help,<br>> Alex<br>> <br>> Berk Hess schrieb:<br>> > I have committed a new pull geometry direction_periodic to the git<br>> > master branch. It is not documented yet.<br>> > It works the same at direction, but allows distances to be larger<br>> > than half the box and does not add the pull force to the virial.<br>> ><br>> > Berk<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.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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