[gmx-users] Conserved quantity in NPT simulations
paolo.franz at gmail.com
Fri Oct 31 18:17:55 CET 2014
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 <mrshirts at 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.franz at gmail.com>
> > Hi,
> > I am wondering how to test the conserved quantity in an NPT simulation
> > 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.
> > those energies placed somewhere? I am using a somewhat new potential for
> > system and I want to know how well it conserves the energy at constant
> > pressure and temperature.
> > Thnaks in advance!
> > Paolo
> > --
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