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Computing memory functions from molecular dynamics simulations

✍ Scribed by Kneller, G. R.; Hinsen, K.


Book ID
121718037
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
293 KB
Volume
115
Category
Article
ISSN
0021-9606

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We have developed an efficient method of performing large scale molecular dynamics simulations on a distributed memory parallel computer. A novel strategy has been used to calculate interaction forces across processors which avoids redundant calculation of forces and incurs relatively low communicat