D. S. Tarasov, E. D. Izotova, D. A. Alisheva, N. I. Akberova, “GPAMM – software package for molecular dynamics on graphical processing units”, Mat. Model., 2009, Volume 21, Number 3,Pages <nobr>31

This article is cited in 1 paper

GPAMM – software package for molecular dynamics on graphical processing units

D. S. Tarasov^a, E. D. Izotova^b, D. A. Alisheva^b, N. I. Akberova^b

^a Supercomputer center of Kazan Scientific Center, Russian Academy of Sciences
^b Kazan State University

Abstract: This work describes software package and algorithms for molecular dynamics using NVIDIA GPU G8x, and G92. All potentials needed for MM2 and AMBER force fields are implemented and combination of different potentials is allowed. Performance comparison of different MD algorithms on GPU and CPU is presented. All software is available from www.gpamm.mntech.ru

Received: 16.04.2008