Dear all, I'd need to have a clarification about how to extend a simulation made using GROMACS 4 that has been interrupted on a system due to walltime expiration. On the Wiki section I see: "A simulation that has completed is extended using tpbconv, mdrun and checkpoint files (.cpt). A simulation that has terminated, but not completed, due to e.g. the queue time ending, or better: the use of the -maxh option of mdrun, can be continued without tpbconv. First the number of steps or time has to be changed in the .tpr file, then the simulation is continued from the last checkpoint with mdrun. This will produce a binary identical simulation that will be the same as it a continuous run was made. tpbconv -s previous.tpr -extend timetoextendby -o next.tpr mdrun -s next.tpr -cpi previous.cpt"
If I understand well, the procedure using tpbconv should be applied only if I have finished my previous run of, say, 10 ns, and I want to extend it to 20 ns. ONLY in this case I have to use tpbconv and then mdrun. On the contrary, if my run of 10 ns has been interrupted e.g. at 7 ns, the only command I should provide is: mdrun -s previous.tpr -cpi previous.cpt without modifying the previous.tpr file. Could you please confirm me about this point? Many thanks and best regards Anna ______________________________________________ Anna Marabotti, Ph.D. Laboratory of Bioinformatics and Computational Biology Institute of Food Science, CNR Via Roma 64 83100 Avellino (Italy) Phone: +39 0825 299651 Fax: +39 0825 781585 Skype: annam1972 E-mail: amarabo...@isa.cnr.it Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm ____________________________________________________ "If you think you are too small to make a difference, try sleeping with a mosquito" _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
