Monte Carlo Simulation of a Model of Water

TL;DR

This paper presents a Monte Carlo simulation method for TIP3P water that efficiently handles electrostatic interactions without long-range summations, compares discretization techniques, and benchmarks against other simulation methods.

Contribution

Introduces a constrained Monte Carlo approach for water simulation that simplifies electrostatics and evaluates discretization errors and performance against existing methods.

Findings

Effective elimination of long-range Coulomb summations.

Discretization errors depend on interpolation method.

Comparable performance to molecular and Brownian dynamics.

Abstract

We simulate TIP3P water using a constrained Monte Carlo algorithm to generate electrostatic interactions eliminating the need to sum over long ranged Coulomb interactions. We study discretization errors when interpolating charges using splines and Gaussians. We compare our implementation to molecular dynamics and Brownian dynamics codes.