Berk Hess schrieb: > Equipartitioning only works per degree of freedom, not per atom. > > It works for translation and rotation of a water molecule, > but that requires a transformation from atomic to COM trans and rot > coordinates.
Agreed. As said, we have performed this transfomation using another self made tool. Still, after this transformation rotational energy is not equidistributed. Can we agree that using constraints or a rigid body approach (so maybe using quaternions) should give the same physics (so the same equipartition rules should apply to both systems)? Or if we cannot agree on this, what kind of physical objects are constraint waters if not rigid bodies? Alex _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
