[gmx-users] Rotation in gmx traj

Iman Ahmadabadi imanahmadabadi75 at gmail.com
Mon Apr 23 17:27:46 CEST 2018

Dear Users,

Which way the -ekr option in gmx traj computes the rotational kinetic
energy of solvent molecules?

1_ About their COM by the square velocity perpendicular to the position
vector of the molecules (from the point of center of mass of whole solvent
to the position of molecule) and summing on all solvent molecules?

2_ or it is the rotational kinetic energy of each molecule on its own
center individually and then summing on all molecules?

Many Thanks,

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