| Literature DB >> 28634292 |
Daan Frenkel1, K Julian Schrenk2, Stefano Martiniani2.
Abstract
Conventional Monte Carlo simulations are stochastic in the sense that the acceptance of a trial move is decided by comparing a computed acceptance probability with a random number, uniformly distributed between 0 and 1. Here, we consider the case that the weight determining the acceptance probability itself is fluctuating. This situation is common in many numerical studies. We show that it is possible to construct a rigorous Monte Carlo algorithm that visits points in state space with a probability proportional to their average weight. The same approach may have applications for certain classes of high-throughput experiments and the analysis of noisy datasets.Keywords: Monte Carlo simulations; basin volumes; free-energy calculation; stochastic optimization; transition state
Year: 2017 PMID: 28634292 PMCID: PMC5502596 DOI: 10.1073/pnas.1620497114
Source DB: PubMed Journal: Proc Natl Acad Sci U S A ISSN: 0027-8424 Impact factor: 11.205