Nano Science and Technology Institute
Nanotech 2003 Vol. 2
Nanotech 2003 Vol. 2
Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 2
Chapter 12: Computational Methods and Numerics

Fast, Accurate Molecular Dynamics Simulations for Surfaces and Membranes

Authors:M. Kawata and U. Nagashima
Affilation:National Institute of Advanced Industrial Science and Technology, JP
Pages:554 - 557
Keywords:molecular dynamics, membranes, nano-structures, surface, atomistic simulatoins
Abstract:We have developed new fast method for calculating the accurate Coulomb interactions for quasi-2D systems and implemented in the MD calculations. We present the details of the computational steps to implement the 2D-PME method, focusing on the acceleration techniques and difference between the 3D-PME and the 2D-PME methods, and the implementation in the MD simulations including parallelization.
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