Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model
Date Issued
2023-04
Author(s) USM
Addison-Smith, I.
DOI
10.1021/acs.jctc.3c00021
Abstract
An accurate force calculation with the Poisson- Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here we present a calculation of the electric field on the solute-solvent interface that is exact for piecewise
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