[gmx-users] Output per-group kinetic energy

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 15 04:49:17 CEST 2010

Anthony Costa wrote:
> Dear All,
> I want to do something very simple: output, say, the kinetic energies
> for a subset of my system. For example some energy group of my system.
> Is this possible? Creating an index file, and listing each group as an
> energy group in my mdp file doesn't get this data into the energy
> file, only all the LJ, SR, etc., interactions are listed for each pair
> of groups.

See g_traj -ekt and/or -ekr.  Note that constraints are not considered, so the 
raw result will not be correct.  Methods for re-calculating proper energies are 
described in the list archive.


> Cheers,
> Anthony


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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