On 8/15/16 6:56 PM, Stella Nickerson wrote:
If you want the "total" Lennard-Jones potential between two groups, would you simply add LJ-SR + LJ-14? If so, what is the utility of calculating both potentials separately?
LJ-SR are normal nonbonded interactions within the short-range cutoff. LJ-14 are, by definition, intramolecular interactions occurring between 1-4 pairs. Whether or not such a decomposition has any physical meaning depends on whether or not the force field parametrization assigns them any meaning.
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