Dear All,
To calculate the energy components of complex, ligand and receptor using MM-PBSA (or MM-GBSA) by taking into account the salt effect (monovalent salt), in the "mm_pbsa.in" file how can we specify the type of ion, like NaCl, KCl, NaBr, etc.? What is the value of vdW radii of ions used in the calculation?
Best,
Xioling
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Received on Sun Jul 25 2010 - 09:00:03 PDT
