Is it ok just to use tpbconv, even though we get this message "Continuation should be done by loading a checkpoint file with mdrun -cpi"?
++++++++++++++++++++++++++++++++++ I have tried mdrun using the -cpi flag mdrun -v -x -c -o -e -cpo next.cpt -cpi md.cpt -deffnm md Then when I run the next using the next.cpt, it seems to do the next time interval because it is actually taking time to compute timesteps mdrun -v -x -c -o -e -cpo next2.cpt -cpi next.cpt -deffnm md using the checkpoint, i get less standard output telling me the tototal simulation time while preping the mdrun using tpbconv -s md.tpr -f md.trr -e md.edr -time 2 -o next.tpr I get this output. starting mdrun 'Protein in water' 1500 steps, 3.0 ps (continuing from step 500, 1.0 ps). step 500, will finish Wed Nov 25 00:15:43 2009 step 700, remaining runtime: 258 s So should there be any difference in the results then? -- Jack http://drugdiscoveryathome.com http://hydrogenathome.org -- gmx-users mailing list gmx-users@gromacs.org http://lists.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
