Atomistic molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide a view of chemical systems and processes that is not obtainable thr...
Joseph E. Davis, Adnan Ozsoy, Sandeep Patel, Miche...
Processing nodes of the Cray XT and IBM Blue Gene Massively Parallel Processing (MPP) systems are composed of multiple execution units, sharing memory and network subsystems. Thes...
Sadaf R. Alam, Pratul K. Agarwal, Scott S. Hampton...
This paper aims to describe the implementation of TAKAKAW, an efficient parallel application for the simulation of molecular dynamics designed to handle large proteins in biology....
Abstract. We describe a distributed architecture for situated largescale agent-based simulations with predominately local interactions. The approach, implemented in AglobeX Simulat...