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<br><br>> From: larsson@xray.bmc.uu.se<br>> To: gmx-users@gromacs.org<br>> Date: Tue, 11 Nov 2008 14:50:46 +0100<br>> Subject: [gmx-users] continuation options<br>> <br>> With Gromacs 4.0 I get this message:<br>> <br>> NOTE: The simulation uses pressure coupling and/or stochastic dynamics.<br>> tpbconv can not provide binary identical continuation.<br>> If you want that, supply a checkpoint file to mdrun<br>> <br>> Is it possible to extend a trajectory with mdrun, a checkpoint file <br>> and a new tpr-file? E.g:<br>> <br>> tpbconv -s original.tpr -f original.trr -e original.edr -o <br>> extension.tpr -extend 10000<br>> mdrun -s extension.tpr -cpi original.cpt<br><br>Simply do not supply the trr and edr to tpbconv.<br>mdrun does not read the state from the tpr file, but from the checkpoint file<br>when you give the -cpi option to mdrun.<br><br>> <br>> Wouldn't it be nice if one could feed tpbconv with a checkpoint file <br>> to generate a tpr file?<br><br>Yes, but then the tpr file should contain the whole state.<br>You now never need to create a new tpr file,<br>unless you want to make the run longer than you orginally thought.<br><br>Berk<br><br>> <br>> - Daniel<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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