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,
β¦ LIBER β¦
ChemInform Abstract: Predicting Rare Events in Molecular Dynamics
β Scribed by J. B. ANDERSON
- Book ID
- 112026654
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 23 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0931-7597
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