Free energy from constrained molecular dynamics
- 8 November 1998
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 109 (18) , 7737-7744
- https://doi.org/10.1063/1.477419
Abstract
Activated processes can be studied in the molecular dynamics (MD) approach by imposing a mechanical constraint on the corresponding reaction coordinate and by performing a kind of thermodynamic integration. The blue-moon ensemble method provides us with the correct algorithm for computing the potential of mean force and the transmission coefficient. Here we show a procedure for obtaining the mean force directly from the average force of constraint and a geometric correction term which is easy to compute in MD simulations. Previous work on the same problem will be also discussed.Keywords
This publication has 13 references indexed in Scilit:
- Ab Initio Molecular Dynamics Study of the Reaction of Water with Formaldehyde in Sulfuric Acid SolutionJournal of the American Chemical Society, 1998
- Density Functional Theory-Based Molecular Dynamics Simulation of Acid-Catalyzed Chemical Reactions in Liquid TrioxaneJournal of the American Chemical Society, 1997
- Efficient schemes to compute diffusive barrier crossing ratesMolecular Physics, 1997
- Efficient schemes to compute diffusive barrier crossing ratesMolecular Physics, 1997
- Vacancy migration rates by molecular dynamics with constraintsJournal of Physics: Condensed Matter, 1992
- Activation energies by molecular dynamics with constraintsChemical Physics Letters, 1991
- Dynamics of ion pair interconversion in a polar solventThe Journal of Chemical Physics, 1990
- Constrained reaction coordinate dynamics for the simulation of rare eventsChemical Physics Letters, 1989
- Constrained molecular dynamics and the mean potential for an ion pair in a polar solventChemical Physics, 1989
- Classical Statistical Mechanics of Constraints: A Theorem and Application to PolymersProceedings of the National Academy of Sciences, 1974