Dear RISM developers,
I believe the 3D-RISM code in AmberTools outputs incorrect values of
solute-solvent potential energy. The code (function
rism3d_closure_solvPotEne in rism3d_closure_c.F90) produces a value that
corresponds to:
E_uv = 0.5*sum[ g(r)*u(r) ]*dr,
while the Amber16 manual (p. 103) states that it should output:
E_uv = sum[ g(r)*u(r) ]*dr,
which is the correct equation for solute potential energy.
Kind regards,
Maksim Mišin
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Received on Wed Sep 14 2016 - 12:30:02 PDT
