Hi,
Perhaps a side point: Temperature and pressure can not be seen as
constraints to the system at any given instant in the sense that e.g.
the instantaneous kinetic energy perfectly match the temperature at
every time step just because you have a thermostat. Time and ensemble
averages will, however, reflect the temperature and pressure coupling.
Erik
On Feb 6, 2013, at 11:28 PM, Bao Kai wrote:
Dear Gromacs Team,
I have a small question related to the scheme of the MD in Gromacs.
When are the temperature and pressure constrains are enforced, before
the update of the velocity and position or after?
Thank you very much.
Best Regards,
Kai
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