Constrained reaction coordinate dynamics for the simulation of rare events
Abstract
A computationally efficient molecular dynamics method for estimating the rates of rare events that occur by activated processes is described. The system is constrained at "bottleneck" regions on a general many-body reaction coordinate in order to generate a biased configurational distribution. Suitable reweighting of this biased distribution, along with correct momentum distribution sampling, provides a new ensemble, the constrained-reaction-coordinate-dynamics ensemble, with which to study rare events of this type. Applications to chemical reaction rates are made.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- April 1989
- DOI:
- 10.1016/S0009-2614(89)87314-2
- Bibcode:
- 1989CPL...156..472C