[gmx-users] Energy plots for specific atoms/selections

[Daniel Burns]

Hi,

I want to get an xvg file that will show me the LJ, Coulomb, and dihedral
energies on a specific set of atoms.  I've tried passing a .dat file with
the groups of atoms from gmx select to gmx enemat but I get an error
message saying that I must not have included those groups in my mdp file.
How do I incorporate them into my mdp file if I don't want specific mdp
options to work on them?

I cannot figure out how to retrieve the data on my groups of interest. I've
tried -rerun and included an index of the atoms of interest as well

If anybody has a detailed explanation, I would be grateful.

Thank you,

Dan