The single-ensemble, path sampling approach to calculate free energy difference based on Jarzynski's relation was discussed. The method performs roughly one hundred times faster than either optimized Jarzynski caluclations for a two-dimensional 'toy' test system. It was found that the single-ensemble path sampling (SEPS) method generates δF estimates over 100 × more efficiently than standard Jarzynski and conventional termodynamic integration calculations. The approach relies on an extremely simple importance sampling formalism and therefore appears to be readily extendable to molecular systems.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry