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<body class='hmmessage'><div style="text-align: left;"><br></div><br><br><br><hr id="EC_stopSpelling">From: gmx3@hotmail.com<br>To: vvchaban@gmail.com<br>Subject: RE: [gmx-users] Re: Simulations backward in time<br>Date: Thu, 21 Aug 2008 16:11:56 +0200<br><br>
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<div style="text-align: left;">Surely inverting the velocities changes the direction of the system evolution.<br>The state of the system is given by x and v. The evolution is determined<br>by the state and the potential. The only time direction information is in the sign of v.<br></div>Note that due to numerical issues you will never get back the inverse of<br>an original trajectory when inverting the velocities.<br><br>Berk<br><br><br><hr id="EC_stopSpelling">> Date: Thu, 21 Aug 2008 16:53:07 +0300<br>> From: chaban@univer.kharkov.ua<br>> To: jhub@gwdg.de; gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Re: Simulations backward in time<br>> CC: <br>> <br>> In conf.gro? It will change only the first steps but will not change<br>> the direction of the system evolution.<br>> <br>> As I understand, the topicstarter wanted to perform the simulation<br>> "backwards"...<br>> <br>> Vitaly<br>> <br>> 2008/8/21 Jochen Hub <jhub@gwdg.de>:<br>> > Vitaly Chaban wrote:<br>> >>><br>> >>> I wanted to perform some simulations backward and forward in time (for<br>> >>> transition path sampling ). If I specify a negative value for 'dt' in the<br>> >>> mdp file, would that work for backward integration of the equations of<br>> >>> motion ?<br>> >>><br>> ><br>> > You could also invert the initial velocities. Shouldn't that be the same as<br>> > using a negative dt ?<br>> ><br>> > jochen<br>> ><br>> > --<br>> > ************************************************<br>> > Dr. Jochen Hub<br>> > Max Planck Institute for Biophysical Chemistry<br>> > Computational biomolecular dynamics group<br>> > Am Fassberg 11<br>> > D-37077 Goettingen, Germany<br>> > Email: jhub[at]gwdg.de<br>> > Tel.: +49 (0)551 201-2312<br>> > ************************************************<br>> ><br>> <br>> <br>> <br>> -- <br>> Vitaly V. Chaban<br>> School of Chemistry<br>> National University of Kharkiv<br>> Svoboda sq., 4, Kharkiv 61077, Ukraine<br>> email: chaban@univer.kharkov.ua<br>> skype: vvchaban<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="_blank">MSN Messenger</a>
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