Those conserved quantities are indeed included in the reported information. For thermostats/barostats where there is such a quantity, it's included in the .edr file.
On Fri, Oct 24, 2014 at 4:23 AM, Paolo Franz <paolo.fr...@gmail.com> wrote: > Hi, > I am wondering how to test the conserved quantity in an NPT simulation fron > the ener.edr file. As you well know for npt with a Nose-Hoover thermostat > and a Parrinello-Rahman barostat, the conserved quantity is not just K+P, > but contains additional terms function of the additional npt variables. Are > those energies placed somewhere? I am using a somewhat new potential for a > system and I want to know how well it conserves the energy at constant > pressure and temperature. > Thnaks in advance! > > Paolo > -- > 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.