NAMD2: Greater Scalability for Parallel Molecular Dynamics (1998)
| Venue: | JOURNAL OF COMPUTATIONAL PHYSICS |
| Citations: | 136 - 31 self |
BibTeX
@ARTICLE{Kale98namd2:greater,
author = {Laxmikant Kale and Robert Skeel and Milind Bhandarkar and Robert Brunner and Attila Gursoy and Neal Krawetz and James Phillips and Aritomo Shinozaki and Krishnan Varadarajan and Klaus Schulten},
title = {NAMD2: Greater Scalability for Parallel Molecular Dynamics},
journal = {JOURNAL OF COMPUTATIONAL PHYSICS},
year = {1998},
volume = {151},
pages = {283--312}
}
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Abstract
Molecular dynamics programs simulate the behavior of biomolecular systems, leading to insights and understanding of their functions. However, the computational complexity of such simulations is enormous. Parallel machines provide the potential to meet this computational challenge. To harness this potential, it is necessary to develop a scalable program. It is also necessary that the program be easily modified by application-domain programmers. The
