Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias

Mihaly Mezei

doi:10.1016/0021-9991(87)90054-4

Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias

Mihaly Mezei

Research output: Contribution to journal › Article › peer-review

249 Scopus citations

Abstract

A self-consistent procedure is described for the determination of the non-Boltzmann bias for the umbrella sampling technique of Valleau, Patey, and Torrie. The new procedure offers more reliable results with less human interference. The problem of matching several differently normalized probability distributions on overlapping domains has been treated in detail. The algorithm has been tested on the calculation of the solvent contribution to the free energy difference between the C₇ and α_R conformation of the alanine dipeptide, treated earlier with the conventional umbrella sampling technique.

Original language	English
Pages (from-to)	237-248
Number of pages	12
Journal	Journal of Computational Physics
Volume	68
Issue number	1
DOIs	https://doi.org/10.1016/0021-9991(87)90054-4
State	Published - Jan 1987
Externally published	Yes

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title = "Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias",

abstract = "A self-consistent procedure is described for the determination of the non-Boltzmann bias for the umbrella sampling technique of Valleau, Patey, and Torrie. The new procedure offers more reliable results with less human interference. The problem of matching several differently normalized probability distributions on overlapping domains has been treated in detail. The algorithm has been tested on the calculation of the solvent contribution to the free energy difference between the C7 and αR conformation of the alanine dipeptide, treated earlier with the conventional umbrella sampling technique.",

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AB - A self-consistent procedure is described for the determination of the non-Boltzmann bias for the umbrella sampling technique of Valleau, Patey, and Torrie. The new procedure offers more reliable results with less human interference. The problem of matching several differently normalized probability distributions on overlapping domains has been treated in detail. The algorithm has been tested on the calculation of the solvent contribution to the free energy difference between the C7 and αR conformation of the alanine dipeptide, treated earlier with the conventional umbrella sampling technique.

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Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias

Abstract

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