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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>Our philosophy up till now has been to remove the fastest motions<br>(using constraints and virtual sites) allowing for a larger time step,<br>instead of using a multiple time step algorithm.<br><br>Having a multiple time step algorithm would be nice, but this<br>would cause a lot more communication in the parallelization.<br>It would also make the code more complicated than it already is.<br><br>Berk.<br><br></div><br><hr id="stopSpelling">> From: cristina.greco@studenti.unipd.it<br>> Date: Tue, 13 May 2008 12:16:04 +0200<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] multiple time step algorithm<br>> <br>> Dear David av der Spoel<br>> <br>> Thanks for answering. I was just curious to know why you chose not to implement them.<br>> Have a nice day<br>> <br>> <br>> On Tue, 13 May 2008 12:00:43 +0200, David van der Spoel said:<br>> > <br>> > Cristina GRECO wrote:<br>> > > Dear Gromacs users and developers,<br>> > > <br>> > > it seems to me that Gromacs does not allow for multiple time step nor <br>> > adaptive timestep MD. Is that correct or did I miss something? If that's <br>> > true what's the reason ? For example, would there be problems in running <br>> > such algorithm in parallels?<br>> > > <br>> > > Thanks to all<br>> > <br>> > Because no one implemented it.<br>> > <br>> > > <br>> > > Cristina Greco<br>> > > <br>> > > <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>> > <br>> > -- <br>> > David van der Spoel, Ph.D.<br>> > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.<br>> > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.<br>> > spoel@xray.bmc.uu.se spoel@gromacs.org http://folding.bmc.uu.se<br>> > _______________________________________________<br>> > gmx-users <br>> > mailing list gmx-users@gromacs.org<br>> > http://www.gromacs.org/mailman/listinfo/gmx-users<br>> > Please <br>> > 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><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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