On Fri, Mar 07, 2014, Robin Jain wrote:
> I am working on solvation of a organic molecule in methanol solvent
> using Amber12. Now i want to calculate the interaction energetics of
> organic molecule with methanol molecules.
You should specify more carefully what sort of "interaction energetics" you
with to estimate (and why). Do you want to estimate the enthalpy (or free
energy) of vaporization? These are advanced topics, beyond the scope of
AmberLite. Do you want some other quantity?
...dac
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Received on Fri Mar 07 2014 - 06:00:05 PST
