Hello Amber users,
I am trying to calculate free energy of solvation using a POL3 polarizable
water model with a polarizable solute. I am wondering if I can do this in
Amber simply with thermodynamic integration or BAR like with a
non-polarizable force field or if I will have to use a method that does not
involve any alchemical transformations or perhaps a different software that
does have this capability.
I have heard that this is not possible because the TI code does not take
into account the polarization energy into the potential for the dV/dL terms,
but I wanted to seek a 2^nd opinion before giving up on the idea.
Best,
Carl Heroneme
University of Kansas
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Received on Thu May 21 2020 - 14:30:03 PDT
