[gmx-users] Output per-group kinetic energy
anthony.costa at gmail.com
Wed Sep 15 16:01:49 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.
Thanks for your reply. I have searched the archive and have not found
the information you're referring to. If it's simple, I would
appreciate a reference.
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