Constrained reaction coordinate dynamics for the simulation of rare events

E. A. Carter; Giovanni Ciccotti; James T. Hynes; Raymond Kapral

doi:10.1016/S0009-2614(89)87314-2

Constrained reaction coordinate dynamics for the simulation of rare events

E. A. Carter, Giovanni Ciccotti, James T. Hynes, Raymond Kapral

Research output: Contribution to journal › Article › peer-review

788 Scopus citations

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.

Original language	English (US)
Pages (from-to)	472-477
Number of pages	6
Journal	Chemical Physics Letters
Volume	156
Issue number	5
DOIs	https://doi.org/10.1016/S0009-2614(89)87314-2
State	Published - Apr 14 1989
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(89)87314-2

Cite this

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title = "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.",

author = "Carter, {E. A.} and Giovanni Ciccotti and Hynes, {James T.} and Raymond Kapral",

note = "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.",

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doi = "10.1016/S0009-2614(89)87314-2",

language = "English (US)",

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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

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

Constrained reaction coordinate dynamics for the simulation of rare events

Abstract

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