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Parallel constrained molecular dynamics

✍ Scribed by Olivier Coulaud; Pierre-Eric Bernard

Book ID
110386058
Publisher
Springer US
Year
2000
Tongue
English
Weight
109 KB
Volume
24
Category
Article
ISSN
1017-1398

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πŸ“œ SIMILAR VOLUMES

Rare events by constrained molecular dyn
Rare events by constrained molecular dynamics
✍ G. Ciccotti; M. Ferrario πŸ“‚ Article πŸ“… 2000 πŸ› Elsevier Science 🌐 English βš– 745 KB

We present a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activated events of short duration. We assume that the process is described by a reaction coordinate ~(r), a well-defined function in configuration space,