Hi. If I change ensemble (say, from NVT to NPT) but use the same thermostat/barostat, will the internal variables of the thermostat/barostat stays the same (like how many step later to couple the system to thermostat)?
If I want to continue from a particular saved frame of the simulation (saved x,v,F, energy but not cpt file), and change the ensemble, is grompp <http://www.gromacs.org/Documentation/Gromacs_Utilities/grompp> the only way to go? Can I make grompp to number the cpt files that it saves (like part0001.cpt, part0002.cpt...) ? Sorry for being nitpicky. Thanks again. -- 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.
