[gmx-users] non isotropic kinetic energy

Berk Hess gmx3 at hotmail.com
Tue Sep 15 18:04:06 CEST 2009

I think there is no problem at all.
But if you want to check, go ahead.

I have committed a new pull geometry direction_periodic to the git
master branch. It is not documented yet.
It works the same at direction, but allows distances to be larger
than half the box and does not add the pull force to the virial.


> Date: Tue, 15 Sep 2009 17:48:32 +0200
> From: alexander.herz at mytum.de
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] non isotropic kinetic energy
> Berk Hess schrieb:
> > Yes, we can agree that they are rigid bodies.
> >
> > I would say that you should get equipartitioning of rotational
> > degrees of freedom.
> > g_traj can compute rotational kinetic energies.
> > For you whole system you would have to make each water
> > an index group, select each water in g_traj and add all number up.
> great, unless someone else is quicker than me I'll do this first thing
> tomorrow.
> Alex
> >
> > Berk
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