Advanced

Optimal Displacement Parameters in Monte Carlo Simulations

Hebbeker, Pascal; Linse, Per LU and Schneider, Stefanie LU (2016) In Journal of Chemical Theory and Computation 12(4). p.1459-1465
Abstract

An adaptive algorithm optimizing single-particle translational displacement parameters in Metropolis Monte Carlo simulations is presented. The optimization is based on maximizing the mean square displacement of a trial move. It is shown that a large mean square displacement is strongly correlated with a high precision of average potential energy. The method is here demonstrated on model systems representing a Lennard-Jones fluid and a dilute polymer solution at poor solvent conditions. Our adaptive algorithm removes the need to provide values of displacement parameters in simulations, and it is easily extendable to optimize parameters of other types of trial moves.

Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
12
issue
4
pages
7 pages
publisher
The American Chemical Society
external identifiers
  • scopus:84964452862
  • wos:000374196400006
ISSN
1549-9618
DOI
10.1021/acs.jctc.5b00797
language
English
LU publication?
yes
id
04ca5ecf-583d-436b-ab34-b78944118f6f
date added to LUP
2016-07-26 09:23:25
date last changed
2017-05-21 04:52:33
@article{04ca5ecf-583d-436b-ab34-b78944118f6f,
  abstract     = {<p>An adaptive algorithm optimizing single-particle translational displacement parameters in Metropolis Monte Carlo simulations is presented. The optimization is based on maximizing the mean square displacement of a trial move. It is shown that a large mean square displacement is strongly correlated with a high precision of average potential energy. The method is here demonstrated on model systems representing a Lennard-Jones fluid and a dilute polymer solution at poor solvent conditions. Our adaptive algorithm removes the need to provide values of displacement parameters in simulations, and it is easily extendable to optimize parameters of other types of trial moves.</p>},
  author       = {Hebbeker, Pascal and Linse, Per and Schneider, Stefanie},
  issn         = {1549-9618},
  language     = {eng},
  month        = {04},
  number       = {4},
  pages        = {1459--1465},
  publisher    = {The American Chemical Society},
  series       = {Journal of Chemical Theory and Computation},
  title        = {Optimal Displacement Parameters in Monte Carlo Simulations},
  url          = {http://dx.doi.org/10.1021/acs.jctc.5b00797},
  volume       = {12},
  year         = {2016},
}