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Hi,<br><br>You are completely right.<br>This should have been documented somewhere.<br>But I changed this after the 4.0 release in on of the minor releases,<br>therefore this could not be documented.<br>In pullx.xvg X 0 means the coordinate(s) of group 0 and dX 1 the vector<br>from group 0 to group 1.<br><br>Berk<br><br>> Date: Wed, 6 May 2009 10:56:29 +0200<br>> From: schlesi@uni-mainz.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] Questions to pullx.xvg<br>> <br>> Hi all,<br>> what are the meanings of the columns X and dX? From the manual i think<br>> the first column X should be the position of the pull-group. But in my<br>> case it is the position of the reference group, so i'm a little bit<br>> troubled. And what is dX? For me it looks that this is the vector from<br>> the reference-group to the pull-group. And then the forces in pullf.xvg<br>> were calculated with:<br>> F(t)= k*[S - (RP(t)-RP(0))]<br>> Where F is the force, S the vector from the reference-group to the<br>> spring (= pull_init + t * pull_rate * pull_vec) and RP the vector from<br>> the reference-group to the pull-group and t the time.<br>> (I used the umbrella pulling, with pull-geometry = position)<br>> Am i right?<br>> <br>> Greetings Thomas<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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