TY - JOUR
T1 - Constrained reaction coordinate dynamics for the simulation of rare events
AU - Carter, E. A.
AU - Ciccotti, Giovanni
AU - Hynes, James T.
AU - Kapral, Raymond
N1 - Funding Information:
This work was supported in part by EEC contract No. ST2J-0094 (GC), the National Science Foundation US, Grants CHE84-19830 and CHE88-07852 (JTH), the Natural Sciences and Engineering Research Council of Canada (RK), the donors of the Petroleum Research Fund administered by the American Chemical Society (RK, JTH) and a NATO International Collaborative Grant. We thank M. Ferrario for useful discussions.
PY - 1989/4/14
Y1 - 1989/4/14
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(89)87314-2
DO - 10.1016/S0009-2614(89)87314-2
M3 - Article
AN - SCOPUS:4243661501
SN - 0009-2614
VL - 156
SP - 472
EP - 477
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5
ER -