[gmx-users] PME

[Elisabeth]

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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