Academy & Industry Research Collaboration Center
Methods for Molecular Dynamics (MD) simulations are investigated. MD simulation is the widely used computer simulation approach to study the properties of molecular system. Force calculation in MD is computationally intensive. Parallel programming techniques can be applied to improve those calculations. The major aim of this paper is to speed up the MD simulation calculations by/using General Purpose Graphics Processing Unit (GPU) computing paradigm, an efficient and economical way for parallel computing. For that, the authors are proposing a method called cell charge approximation which treats the electrostatic interactions in MD simulations.