Actually, to answer my question usefully one needs to tell me where are those components in the list. Otherwise, that doesn't help. I see pressure, pressure tensor, volume, but where is the conserved quantity or its components except kinetic and potential energy. I don't see them anywhere. an anyone really help? Thank you beforehand!
On 24 October 2014 13:49, Michael Shirts <mrshi...@gmail.com> wrote: > 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. > -- 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.