[gmx-users] Kinetic energy of a single molecule

Size Zheng alexzheng42 at gmail.com
Wed Aug 10 23:50:52 CEST 2011

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

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