[gmx-users] The time for the temperature and pressure coupling

Michael Shirts mrshirts at gmail.com
Thu Feb 7 00:50:53 CET 2013

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 constraints, because there are no
velocities parallel to the bond vector, so after velocity scaling, the
constraints are still obeyed.

On Wed, Feb 6, 2013 at 5:28 PM, Bao Kai <paeanball at gmail.com> 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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