Skip navigation
Skip navigation

Optimization of Parameters for Molecular Dynamics Simulation Using Smooth Particle-Mesh Ewald in GROMACS 4.5

Abraham, Mark; Gready, Jill

Description

Based on our critique of requirements for performing an efficient molecular dynamics simulation with the particle-mesh Ewald (PME) implementation in GROMACS 4.5, we present a computational tool to enable the discovery of parameters that produce a given accuracy in the PME approximation of the full electrostatics. Calculations on two parallel computers with different processor and communication structures showed that a given accuracy can be attained over a range of parameter space, and that the...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/50607
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.21773

Download

File Description SizeFormat Image
01_Abraham_Optimization_of_Parameters_for_2011.pdf551.3 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  12 November 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator