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Fast calculation of accurate molecular dynamics simulations for surfaces and membranes

Masaaki Kawata and Umpei Magashima
National Institute of Advanced Industrial Science and Technology, JP

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.

NSTI Nanotech 2003 Conference Technical Program Abstract

 
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