[gmx-users] Kinetic energy of a single molecule

[Size Zheng]

Hi there,

I'm trying to find the kinetic energy for a single molecule in the system.

I generated one individual group for the molecule in index.ndx file, and also put energygrps = ** (** is the name of the group represented the single molecule) in the .mdp file. But g_energy only allowed me to produce the total kinetic energy of the whole system. For the singe molecule, there were only LJ, Coulomb and T options.

Is there any method to generate the kinetic energy just for the single molecule?

Many thanks,

Size Zheng