Dear all, I plan to run a long simulation for my protein of interest. However, I want to write trajectory files in batches of 1ns simulation. Thus, my plan is to run simulation for 1ns (to get files like md_1.* e.g.) and then extend it further for another ns and output be written in md_2.* files. Having run 1ns simulation, I did following: --> gmx convert-tpr -s md_1.tpr -extend 1000 -o md_2.tpr --> gmx mdrun -s md_2.tpr -cpi md_1.cpt --noappend However, this gave outputs: state.cpt, state_prev.cpt, traj.part0002.trr, traj_comp.part0002.xtc, confout.part0002.gro, ener.part0002.edr. My questions are following: 1) Am I following the right way to extend the simulation? 2) Is there a way to get output files with md_2.* names or I need to rename outputs to names I am interested in i.e. mv traj.part0002.trr md_2.trr etc? 3) Where can I read more about differences between state.cpt and state_prev.cpt? I am back to simulations after years, last I used was gromacs 3.x series. Things are bit different now ! Thanks a lot for your help. Best, R -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
