Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations
type: Item
instance of: scholarly article
title: Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations
zbMATH Open document ID: 1126.82014
author: Robert D. Skeel
author: David Hardy
author: James C. Phillips
published in: Journal of Computational Physics
publication date: 2007-09-14T00:00:00Z
full work available at URL: pmc2346486
review text: Simplifying approximations are necessary to estimate forces in molecular dynamics, and here, in this short note, instead of using a uniform correction on all forces to conserve the linear momentum, one applies a mass-weighted correction, which can be thought of as constraining the center of mass, therefore conservative forces. The proof of this result works via introducing a corrected potential energy function.
Mathematics Subject Classification ID: 82B80
Mathematics Subject Classification ID: 81V55
zbMATH DE Number: 5191063
zbMATH Keywords: molecular dynamics
zbMATH Keywords: Ewald sum
zbMATH Keywords: force field
reviewed by: Guy Jumarie
describes a project that uses: NAMD
describes a project that uses: SETTLE
MaRDI profile type: Publication
OpenAlex ID: W2070278420
Wikidata QID: Q43183217
cites work: Q3994787
cites work: Multilevel matrix multiplication and fast solution of integral equations
cites work: A fast algorithm for particle simulations
cites work: Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
cites work: Monitoring energy drift with shadow Hamiltonians
DOI: 10.1016/J.JCP.2007.03.010
description: scientific article; zbMATH DE number 5191063