Constrained reaction coordinate dynamics for the simulation of rare events

Constrained reaction coordinate dynamics for the simulation of rare events

Publication Type:

Journal Article

Authors:

Carter, E.A.; Ciccotti, G.; Hynes, J.T.; Kapral, R.

Source:

Chemical Physics Letters, Volume 156, Number 5, p.472-477 (1989)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-4243661501&doi=10.1016%2fS0009-2614%2889%2987314-2&partnerID=40&md5=337d357abd600dab73605672c29aff1e

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. © 1989.