[gmx-users] Conserved quantity in NPT simulations
mrshirts at gmail.com
Fri Oct 24 13:49:44 CEST 2014
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.franz at gmail.com> wrote:
> 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!
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