A molecular dynamics method was presented to calculate free energy profiles for rare events. The method was based on the creation of an adiabatic separation between the reaction coordinate and the remaining degree of freedom within a molecular dynamic run. The reaction coordinate was maintained at a high temperature relative to the remaining degree of freedom. The method was applied to a variety of problems including a two-dimensional free energy surface.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry