On Mon, Sep 04, 2017, Debasish Mandal wrote:
> I would like to calculate the binding (free) energy of a series
> of molecules in a particular ionic liquid.
It's not clear what you mean by the "binding free energy". Are you thinking
of a transfer of the solvent molecules from gas phase to the liquid? (That
is generally called a "solvation free energy" in our field). Or, are the
solvent molecules binding to each other, or to something else, in the presence
of an ionic liquid?
If you want a solvation free energy, you would use thermodynamic integration
to convert the solute molecule to "nothing" in the presence of an ionic
liquid. Somewhat surprisingly, given how common a calculation this is with
water as the solvent, I don't see any explcit tutorials about this.
....dac
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Received on Mon Sep 04 2017 - 06:00:05 PDT
