> I am currently trying to calculate resp charges for an optimized
> molecule. Although there are valuable explanations on this subject in
> AmberTools manual (espgen,repsgen,and related parts), unfortunately i
> could not find even a single comment about the usage of gamess or
> pcgamess(firefly) output files for resp calculation. I should say i
> used RED3-Tools first but i want to constraint some of the charges on
> specific atoms and this doesn't look like possible with RED3-Tools.
With the R.E.D. Tools:
- If you use the "INTRA-MCC" keyword in a P2N file you can constraint
the charge values for the specified atoms within a molecule.
- If you use the "INTER-MCC" keyword in a P2N file you can constraint
the charge values for the specified atoms between two molecules.
