[AMBER] Free energy of solvation using polarizable force fields

From: Carl Heroneme <carl.heroneme.gmail.com>
Date: Thu, 21 May 2020 16:11:06 -0500

   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.

   Carl Heroneme
   University of Kansas
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Received on Thu May 21 2020 - 14:30:03 PDT
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