Nanotech 2003 Vol. 2
Nanotech 2003 Vol. 2
Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 2

Computational Methods and Numerics Chapter 12

Fast, Accurate Molecular Dynamics Simulations for Surfaces and Membranes

Authors: M. Kawata and U. Nagashima

Affilation: National Institute of Advanced Industrial Science and Technology, Japan

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.

Fast, Accurate Molecular Dynamics Simulations for Surfaces and Membranes

ISBN: 0-9728422-1-7
Pages: 600