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The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

✍ Scribed by Noid, W. G.; Liu, Pu; Wang, Yanting; Chu, Jhih-Wei; Ayton, Gary S.; Izvekov, Sergei; Andersen, Hans C.; Voth, Gregory A.


Book ID
118163814
Publisher
American Institute of Physics
Year
2008
Tongue
English
Weight
582 KB
Volume
128
Category
Article
ISSN
0021-9606

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A coarse-grain parallel implementation o
✍ Hans P. LΓΌthi; John E. Mertz; Martin W. Feyereisen; Jan E. AlmlΓΆf πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 475 KB

A coarse-grain, parallel approach to direct Hartree-Fock calculations is presented and discussed. The suggested scheme allows for a near asymptotic speedup involving a very low parallelization overhead without compromising the vector performance of vector-parallel architectures. A shared-memory MIMD