Hi, I would like to extend a run. I ran a 10 ns simulation, and I would like to run the simulation for an additional 10 ns. Normally I would do this with the following two commands:
tpbconv -s topol_old.tpr -o topol_new.tpr -extend 10000 mdrun -cpi checkpoint_old.cpt -s topol_new.tpr -noappend where topol_old.tpr is the original .tpr file and checkpoint_old.cpt is the last checkpoint file saved in the original run. (The -noappend option means that the additional 10 ns (t = 10 ns to t = 20 ns) will be put in a separate .trr file.) However, I am running out of disc space and I would like to reduce the frequency with which I save configurations; I would like to use nstxout = 200 instead of nstxout = 50 as in the original run. Is there any way that I can use tpbconv or a similar utility to change the value of nstxout in topol_old.tpr? Thanks! Andrew DeYoung Carnegie Mellon University -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
