[gmx-users] Total energy for a group of molecule

Hanne Antila hanne.antila at aalto.fi
Fri Nov 2 16:35:56 CET 2012

Dear experts,

This question has been asked several times before but so far it
remains unanswered.

I would like to calculate the total energy (kinetic plus potential)
for a group of molecules. In my case, I would like to look at certain
water molecules. So far, I know that I can get the kinetic energy from
g_traj, and some of the potential energy components by defining energy
groups and using g_energy (Coul-SR, Coul-14, LJ-SR, LJ-14). It is
unclear for me whether this is really all the components I need? Also,
is there some technical reason why one doesn't get the average group
kinetic/potential/total energy directly from g_energy by defining
energy groups?

Help will be appreciated!

Hanne Antila

PhD student
Aalto University

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