[gmx-users] Output per-group kinetic energy

[Anthony Costa]

> 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.

Best,
Anthony

> -Justin
>
>> Cheers,
>> Anthony