[gmx-users] non isotropic kinetic energy
alexander.herz at mytum.de
Tue Sep 15 17:48:32 CEST 2009
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
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