Convergence of the chemical potential in aqueous simulations

Michael Mazor; B. Montgomery Pettitt

doi:10.1080/08927029108022136

Convergence of the chemical potential in aqueous simulations

Michael Mazor, B. Montgomery Pettitt

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

39 Scopus citations

Abstract

The chemical potential of a sphere in water is calculated using a molecular dynamics simulation. The convergence of a continuous sampling method is examined. Free energy calculations for forming a cavity or methane site in water with a thermodynamic integration are found to be strongly dependent on total simulation time length out to hundreds of picoseconds. The implications of insufficient sampling are given and related to relaxation time scales in the solvent about the solute in an Eisenberg-Kauzmann like analysis. Implications for more complex liquids are discussed.

Original language	English (US)
Pages (from-to)	1-4
Number of pages	4
Journal	Molecular Simulation
Volume	6
Issue number	1-3
DOIs	https://doi.org/10.1080/08927029108022136
State	Published - Mar 1991
Externally published	Yes

Keywords

Chemical potential
free energy

ASJC Scopus subject areas

General Chemistry
Condensed Matter Physics
General Chemical Engineering
Information Systems
General Materials Science
Modeling and Simulation

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10.1080/08927029108022136

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title = "Convergence of the chemical potential in aqueous simulations",

abstract = "The chemical potential of a sphere in water is calculated using a molecular dynamics simulation. The convergence of a continuous sampling method is examined. Free energy calculations for forming a cavity or methane site in water with a thermodynamic integration are found to be strongly dependent on total simulation time length out to hundreds of picoseconds. The implications of insufficient sampling are given and related to relaxation time scales in the solvent about the solute in an Eisenberg-Kauzmann like analysis. Implications for more complex liquids are discussed.",

keywords = "Chemical potential, free energy",

author = "Michael Mazor and Pettitt, {B. Montgomery}",

note = "Funding Information: The authors thank Dr. T.P. Straatsma for giving us a copy of the ARGOS code to modify for our purposes. This work was supported by the Robert A. Welch foundation, Alfred P. Sloan Foundation and the NIH. BMP thanks Prof. C.L. Brooks and the participants of the 1988 CECAM workshop on free energies for many useful conversations. M.M. was supported on an NIH trainee grant. The calculations were supported by grants from SDSC and the NSF instrumentation program.",

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doi = "10.1080/08927029108022136",

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AU - Mazor, Michael

AU - Pettitt, B. Montgomery

N1 - Funding Information: The authors thank Dr. T.P. Straatsma for giving us a copy of the ARGOS code to modify for our purposes. This work was supported by the Robert A. Welch foundation, Alfred P. Sloan Foundation and the NIH. BMP thanks Prof. C.L. Brooks and the participants of the 1988 CECAM workshop on free energies for many useful conversations. M.M. was supported on an NIH trainee grant. The calculations were supported by grants from SDSC and the NSF instrumentation program.

PY - 1991/3

Y1 - 1991/3

N2 - The chemical potential of a sphere in water is calculated using a molecular dynamics simulation. The convergence of a continuous sampling method is examined. Free energy calculations for forming a cavity or methane site in water with a thermodynamic integration are found to be strongly dependent on total simulation time length out to hundreds of picoseconds. The implications of insufficient sampling are given and related to relaxation time scales in the solvent about the solute in an Eisenberg-Kauzmann like analysis. Implications for more complex liquids are discussed.

AB - The chemical potential of a sphere in water is calculated using a molecular dynamics simulation. The convergence of a continuous sampling method is examined. Free energy calculations for forming a cavity or methane site in water with a thermodynamic integration are found to be strongly dependent on total simulation time length out to hundreds of picoseconds. The implications of insufficient sampling are given and related to relaxation time scales in the solvent about the solute in an Eisenberg-Kauzmann like analysis. Implications for more complex liquids are discussed.

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Convergence of the chemical potential in aqueous simulations

Abstract

Keywords

ASJC Scopus subject areas

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