Hi, You need to perform the NVT and NPT equilibration at 353.1 K and then use your equilibrated system for the production run.
On Wed, Jul 16, 2014 at 10:55 AM, bharat gupta <bharat.85.m...@gmail.com> wrote: > Hi, > > I first simulated my protein system at 300 K. Now I want to simulate the > same protein system at high temperature (353.15 K). So, do I need to > perform the npt and nvt equilibration again at 353.1 K first and then the > final production run ?? Will it be okay to change the temp only in the > production run file alone and continue the simulation ? Please respond > > > > Regards > ------- > Bharat > -- > 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. > -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore -- 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.