[gmx-users] Conserved quantity in NPT simulations

Paolo Franz paolo.franz at gmail.com
Fri Oct 24 10:23:51 CEST 2014

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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