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I would like to know where the LJ interaction is calculated (separately 6 and 12 if possible) and coloumb forces per atom.<BR>
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)<BR>
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 :)<BR>
Thanks in advantage<BR>
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