We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program N...
Robert Brunner, James C. Phillips, Laxmikant V. Ka...
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...
NAMD is a scalable molecular dynamics application, which has demonstrated its performance on several parallel computer architectures. Strong scaling is necessary for molecular dyn...
NAMD† is a portable parallel application for biomolecular simulations. NAMD pioneered the use of hybrid spatial and force decomposition, a technique now used by most scalable pr...
Abhinav Bhatele, Sameer Kumar, Chao Mei, James C. ...
We present a distributed framework that enables real-time streaming and visualization of data generated by large remote simulations. We address issues arising from distributed cli...
Valerio Pascucci, Daniel E. Laney, Ray J. Frank, F...