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

Abraham, Mark; Gready, Jill


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
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.21773


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