Hello Justin, Several days ago you answered my question about calculating nonbonded terms:
Question: If I want to look at nonboded interactions only, do I have to add Coul. recip. to [ LJ (SR) + Coulomb (SR) ] ? Answer: The PME-related terms contain both solute-solvent, solvent-solvent, and potentially solute-solute terms (depending on the size and nature of the solute), so trying to interpret this term in some pairwise fashion is an exercise in futility. my question is if I want to add up nonbonded related terms to get inter molecular energies, do I have to add Coul. recip. or it is already included in Coulomb (SR)? and also, for a A-B system, I have been using energy groups to extract solute-solvent, solvent-solvent, solute-solute terms. Did you mean that applying doing so with PME as electrostatics treatment is not correct? Thanks for your help! Best,
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