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
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