An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles
Authors: Rosso L.1; Tuckerman M.E.1
Source: Molecular Simulation, Volume 28, Number 1, 1 January 2002 , pp. 91-112(22)
Publisher: Taylor and Francis Ltd
Key:
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
Abstract:
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 the 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 profiles are obtained directly from the probability distribution of the reaction coordinate subspace and, therefore, require no postprocessing of the output data. The new method is applied to a variety of model problems and its performance tested against free energy calculations using the "bluemoon ensemble" approach. The comparison shows that free energy profiles can be calculated with greater ease and efficiency using the new method.Keywords: Molecular dynamics; Energy profiles; AFED; Isomerization; Harmonic oscillator
Document Type: Research article
Affiliations: 1: Department of Chemistry, New York University, New York, NY 10003
Key:
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
Click here for Page Help