Adaptive umbrella sampling: Self-consistent determination of the non- Boltzmann bias
type: Item
instance of: scholarly article
title: Adaptive umbrella sampling: Self-consistent determination of the non- Boltzmann bias
zbMATH Open document ID: 0643.65004
DOI: 10.1016/0021-9991(87)90054-4
author: Mihaly Mezei
published in: Journal of Computational Physics
publication date: 1987-01-01T00:00:00Z
review text: When using Monte Carlo or molecular dynamics method in statistical mechanics it is sometimes necessary to use umbrella sampling [\textit{G. Torrie} and \textit{J. P. Valleau}, ibid. 23, 187 (1977)] to sample a specific region proving bounds for the inverse matrix. First we give a different computation scheme for the iteration formula which is more efficient especially for the higher-order formulas. Next, we derive a modification of the methods which has the same properties as the original ones but compares favourably for the higher-order cases. For both versions presented here some efficiency indices are listed and compared with those of the original formulas.
Mathematics Subject Classification ID: 65C20
Mathematics Subject Classification ID: 65C05
Mathematics Subject Classification ID: 82D15
Mathematics Subject Classification ID: 82-08
zbMATH DE Number: 4048901
zbMATH Keywords: molecular dynamics method
zbMATH Keywords: umbrella sampling
zbMATH Keywords: bounds
zbMATH Keywords: inverse matrix
Wikidata QID: Q56093105
MaRDI profile type: Publication
full work available at URL: 0021-9991(87)90054-4
OpenAlex ID: W1988457250
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description: scientific article; zbMATH DE number 4048901