Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10337242 | Journal of Molecular Graphics and Modelling | 2005 | 7 Pages |
Abstract
A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dan Thomas Major, Jiali Gao,