Pair Interaction Calculations to get Charmm Charges?

From: Kamilla Kopec (
Date: Tue Feb 19 2008 - 10:23:24 CST


I am trying to improve the Charmm 27 charges I have for a ligand by going through the process of calculating ligand - water interaction energies and iteratively modifying charges to get agreement with QM results. Is it possible to use the Pair Interaction Calculations facility in NAMD to calculate the Charmm 27 water-ligand interaction energy? Would this be acceptable for a parameterization protocol?



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