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Hi,<br><br>You don't say why you want to do it in several simulations and not in one.<br>If it is just because your runtime per job is limited you can use<br>the standard way to cut any simulation into parts.<br>Make a tpr file with nsteps set to all steps.<br>run it with mdrun -cpi -append -maxh <hours><br>Then mdrun will append the output of the new parts to the old parts.<br><br>Berk<br><br>> Date: Mon, 22 Jun 2009 15:20:16 +0200<br>> From: mhviet@ifpan.edu.pl<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] How to extend correctly pulling simulation?<br>> <br>> Hi all,<br>> I am trying to stretch protein using gromacs 4.0 umbrella options.<br>> (please see mdp file in attachment).<br>> This is quite large 136 amino acids protein which I want to stretch<br>> completely using sets of mdp files with 250000 numbers of steps. To<br>> perform these simulations I have to be able to continue my MD simulation<br>> after each successful run. Could you give me advice which options I<br>> should add or change to perform these simulations in a correct way.<br>> <br>> Thanks a lot in advance<br>> <br>> Maksim Kouza<br>> <br>> <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 />What can you do with the new Windows Live? <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>Find out</a></body>
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