Scalable molecular dynamics with NAMD on the IBM Blue Gene/L system
- Sameer Kumar
- Chao Huang
- et al.
- 2008
- IBM J. Res. Dev
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Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers
- Ramkumar V. Vadali
- Yan Shi
- et al.
- 2004
- Journal of Computational Chemistry