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
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.