Implementation of the bisection sampling method in path integral simulations

Dan Thomas Major; Jiali Gao

doi:10.1016/j.jmgm.2005.04.002

Implementation of the bisection sampling method in path integral simulations

J Mol Graph Model. 2005 Oct;24(2):121-7. doi: 10.1016/j.jmgm.2005.04.002. Epub 2005 Jun 3.

Authors

Dan Thomas Major¹, Jiali Gao

Affiliation

¹ Department of Chemistry, University of Minnesota, Minneapolis, MN 55455, USA. major@chem.umn.edu

PMID: 15936231
DOI: 10.1016/j.jmgm.2005.04.002

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.

Publication types

Research Support, N.I.H., Extramural
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.
Research Support, U.S. Gov't, P.H.S.

MeSH terms

Algorithms
Computer Simulation*
Kinetics
Models, Chemical*
Models, Statistical*
Polymers / chemistry*
Quantum Theory
Sampling Studies

Substances

Polymers