Including implicit solvation in the bond capacity polarization model

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We derive expressions corresponding to a coupling of the recently proposed Bond Capacity polarization model with implicit solvation by means of the generalized Born and conductor-like polarizable continuum models. The original bond capacity interaction kernel is in both cases augmented with a term that accounts for the reaction potential arising from the continuum. The expressions for energy gradients are derived within the recently introduced Lagrangian formalism for the efficient evaluation of energy gradients of nonvariational force fields.

OriginalsprogEngelsk
Artikelnummer114118
TidsskriftJournal of Chemical Physics
Vol/bind151
Nummer11
ISSN0021-9606
DOI
StatusUdgivet - sep. 2019

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