Entropy calculation is performed in the gas phase using the nmode program in amber. Does normal mode in MMPBSA.py can do calculations for selected 10 water molecules (solvent) together with solute (protein+ligand) ? If this current program can do it, it would be great ! Does anybody did an experiment on such case ? If in principle that is doable, the n number of water will take longer entropy calculations, as compared to its gas phase counterpart.
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Received on Wed Aug 25 2010 - 03:00:03 PDT
