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Model problems and results

In this section, the adiabatic free energy dynamics (AFED) method will be tested on two model problems. The first is a simple two-variable problem of the type described by Eq. (3) for which the free energy profile can be solved analytically. The second is a simple isomerization reaction in a Lennard-Jones solvent, which serves as a paradigm for solution phase chemical processes. In the second case the AFED method will also be compared to the ``bluemoon ensemble'' approach based on constrained molecular dynamics [5, 6].





Mark Tuckerman
Mon Mar 26 04:23:46 EST 2001