> I'm trying to do molecular dynamics of sugar solvation in ionic liquid
> I would like to obtain solvent-solute interaction energy. (interaction E =
> (Etotal) - (Esugar) - (Esolvent))
> I've got the information of total energy(Etot) from mdinfo file. But I don't
> know how to calculate (Esugar) and (Esolvent).
MMPBSA seems to be the answer - read about it in the docs.
Bill
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Received on Tue Jun 08 2010 - 16:00:03 PDT
