## Abstract A detailed comparison has been made of the performance of molecular dynamics and hybrid Monte Carlo simulation algorithms for calculating thermodynamic properties of 2D LennardβJonesium. The hybrid Monte Carlo simulation required an order of magnitude fewer steps than the molecular dyna
An Improved Acceptance Procedure for the Hybrid Monte Carlo Algorithm
β Scribed by Radford M. Neal
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 539 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0021-9991
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β¦ Synopsis
The probability of accepting a candidate move in the hybrid Monte Carlo algorithm can be increased by considering a transition to be between windows of several states at the beginning and end the trajectory, with a particular state within the selected window then being chrosen according to then Boltzmann probabilities. The detailed balance condition used to justify the algorithen stith holds with his urecenturn, provided the start state is randomly positioned within its window. The new procedure is shown empirically to significantly improve the acceptance rate for a test system of uncoupled oscillators. It also allows expectations to be estimated using data from all states in the windows. rather than just states that are accepted. (c) 1994 Academic Press. inc.
π SIMILAR VOLUMES
A hybrid conformational search algorithm (DMC) is described that combines a modified form of molecular dynamics with Metropolis Monte Carlo sampling, using the COSMIC(9O) force field. Trial configurations are generated by short bursts of high-temperature dynamics in which the initial kinetic energy