The Influence of Electrostatic Truncation on Simulations of Polarizable Systems

TL;DR

This paper compares various methods for handling long-range electrostatic interactions in water simulations with polarizable models, highlighting their impact on properties like energy, pressure, and structure.

Contribution

It systematically evaluates the effects of different electrostatic truncation schemes on polarizable water simulations, providing insights into their accuracy and applicability.

Findings

Polarizable water properties are highly sensitive to electrostatic treatment.

Ewald sums and reaction field methods yield different results for energy and structure.

Long-range electrostatics significantly influence simulation accuracy for polarizable systems.

Abstract

Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential shifting, spherical truncation and reaction field corrections. For liquid water, properties such as the energy, pressure, dynamics and structure are more sensitive to the treatment of the long-ranged interactions with polarizable than with non-polarizable potentials.