A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System

21 August 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We introduce a simple cutoff-based method for precise electrostatic energy calculations in molecular dynamics (MD) simulations of point particle systems. Our method employs a theoretically derived smooth pair potential function to define electrostatic energy, offering stability and computational efficiency in MD simulations. Instead of imposing specific physical conditions, such as dielectric environments or charge neutrality, we focus on a relationship represented by a single summation formula of charge-weighted pair potentials. This approach allows accurate energy approximation for each particle, enabling straightforward error analysis. The resulting particle-dependent pair potential captures charge distribution information, making it suitable for heterogeneous systems and ensuring enhanced accuracy through distant information inclusion. Numerical investigations on the Madelung constant of crystalline systems validate the accuracy of the method.

Keywords

Electrostatic Interaction
Molecular Dynamics
Cutoff-based method

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.