Dear all, I would like to run a long NVT simulation and save a checkpoint file every 10ps (in order to then run short NVE simulations from each checkpoint). Is there a way to save a .cpt file every 10ps in an automatic way?
I can do it with other program, for example with Amber "ntwr=-5000" will save a new restart file every 5000 steps. For now with Gromacs, the only thing I have found is to write a loop where at each step I extend the simulation time of 10ps with convert-tpr, perform the 10ps simulation, save the .cpt, and then loop again. Thanks for your help. Nicolas -- 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.
