Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method (original) (raw)

Molecular Simulation, 2011

Abstract

This article summarises the adaptive force matching (AFM) method recently developed by the Wang group. The AFM method is capable of parameterising force fields in the condensed phase by fitting electronic structure forces obtained through quantum mechanics/molecular mechanics (QM/MM) calculations. The AFM method utilises an iterative procedure to ensure good sampling and high-quality MM models for QM/MM calculations. By fitting

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