[gmx-developers] LJ and Coloumb per atom per group

[Pieter van 't Hof]

Hello,

I would like to know where the LJ interaction is calculated (separately
6 and 12 if possible) and coloumb forces per atom.

The idea is to generate an overview of the per-atom LJ and Coloumb
forces per energy group (So, for example, knowing of each atom in the
Ligand what its LJ6, LJ12 and CLB values are)

I am a experienced programmer, but quite new in the architecture of
Gromacs. A short hint to the correct place of calculation (and
preferably where additional atom information (such as number and group)
is available) should be enough :)

Thanks in advantage

Pieter


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