Ah, now perhaps I see that I misread the question - it could have been
phrased more clearly. If Erik understood it correctly, then the
answer to the question is: It depends on the integrator. The
simulation is not constrained to a particular temperature or pressure
- rather, the dynamics are modi
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 wi
The coordinates and velocities that are printed (and that are used to
calculate the properties like energy, virial, etc) are always
consistent with the constraints. The exact order of how things are
done often depends on the integrator. For example, velocity scaling
can be done before or after co
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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