Work

Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential

Year: 2019

Type: article

Abstract: Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hinders the transferability of the potential being used in multiple phases. Here we implement a geometry-dependent charge flux (GDCF) model into the multipole-based AMOEBA+ polarizable potential. The CF in the current work explicitly depends on the local geometry (bond and angle) of the molecule. To our knowledge, this is the first study that derives energy and force expressions due to GDCF in a multipole-based polarizable FF framework. Due to the inclusion of GDCF, the AMOEBA+ water model is noticeably improved in terms of describing the monomer properties, cluster binding/interaction energy, and a variety of liquid properties, including the infrared spectra that previous flexible water models were not able to capture.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/acs.jpclett.9b03489

Authors: Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Institutions: The University of Texas at Austin, Centre National de la Recherche Scientifique, Institut Universitaire de France, Sorbonne Université, Laboratoire de Chimie Théorique

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green