Thank-you for the information. On Mon, Jan 29, 2018 at 7:29 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote:
> Hi, > > Rerun should not be doing anything with the velocities, because a > trajectory file does not have all the necessary state to reproduce what the > original mdrun did. (I forget whether we've actually stopped mdrun -rerun > from pretending to, but that's at least the plan.) Calculate your heat > capacities from the data in the original .edr files. > > Mark > > On Mon, Jan 29, 2018 at 6:13 AM Malvika K <malvika...@gmail.com> wrote: > > > Dear Gromacs Users, > > > > I used mdrun -rerun to recalculate energies of the system (protein in > > water). However, I notice that the temperature in these regenerated .edr > > files is not the same as the the simulation temperature. So if I were to > > calculate the heat capacity (Cp) of the system using this edr file, > > wouldn't it be incorrect since the temperature used is not at which the > > simulation was performed? > > > > Any help would be appreciated. Thank-you! > > > > Best, > > Malvika > > -- > > 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. > > > -- > 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. > -- 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.