Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors
Anu George, Sandip Mondal, Madhura Purnaprajna, Prashanth Athri
Abstract
, number of atoms). In this review, we present various methods to determine electrostatic interactions in often-used open-source MD packages as well as the implementation details that facilitate acceleration of the electrostatic interaction calculation.
Topics & Concepts
AccelerationGraphicsDynamics (music)Molecular dynamicsComputer scienceComputational scienceComputer graphics (images)Classical mechanicsPhysicsComputational chemistryChemistryAcousticsNanopore and Nanochannel Transport StudiesElectrohydrodynamics and Fluid DynamicsIon-surface interactions and analysis