Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 116, Issue 11, Pages 4389-4402Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1448491
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A new molecular dynamics method for calculating free energy profiles for rare events is presented. The new method is based on the creation of an adiabatic separation between a reaction coordinate subspace and the remaining degrees of freedom within a molecular dynamics run. This is achieved by associating with the reaction coordinate(s) a high temperature and large mass, thereby allowing the activated process to occur while permitting the remaining degrees of freedom to respond adiabatically. In this limit, by applying a formal multiple time scale Liouville operator factorization, it can be rigorously shown that the free energy profile is obtained directly from the probability distribution of the reaction coordinate subspace and, therefore, no unbiasing of the configuration space or postprocessing of the output data is required. The new method is applied to a variety of model problems including a two-dimensional free energy surface and its performance tested against free energy calculations using the blue moon ensemble approach. The comparison shows that free energy profiles can be calculated with greater ease and efficiency using the new method. (C) 2002 American Institute of Physics.
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