DOI: 10.1063/1.438725. Convergence characteristics of Monte Carlo–Metropolis computer simulations on liquid water

Convergence characteristics of Monte Carlo–Metropolis computer simulations on liquid water

10.1063/1.438725

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Very long (∼5000 K) Monte Carlo computer simulations are reported for liquid water described in terms of the analytical potential functions of Matsuoka, Clementi, and Yoshimine and Rahman and Stillinger’s empirical ST2 potential. The convergence characteristics of both realizations are fully developed in terms of internal energy, heat capacity molecular distribution functions, and structural indices. A hierarchy in the calculated properties emerges with respect to the degree of computational effort required to obtain reproducible results. Mean energy and radial distribution functions are the most accessible quantities. Fluctuation properties such as heat capacity require roughly twice as many configurations to stabilize as simple orientational averaged quantities. The structural changes over the equilibrated segments of the realization were examined in terms of quasicomponent distribution functions and found to be small in chemical terms.

Bibliography

Mezei, M., Swaminathan, S., & Beveridge, D. L. (1979). Convergence characteristics of Monte CarloâMetropolis computer simulations on liquid water. The Journal of Chemical Physics, 71(8), 3366â3373.

Authors 3

Mihaly Mezei (first)
S. Swaminathan (additional)
David L. Beveridge (additional)

References 27 Referenced 77

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 4:39 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:28 p.m.)
Indexed	1 year, 3 months ago (May 31, 2024, 10:14 p.m.)
Issued	45 years, 10 months ago (Oct. 15, 1979)
Published	45 years, 10 months ago (Oct. 15, 1979)
Published Print	45 years, 10 months ago (Oct. 15, 1979)

Funders 0

None

BibTeX

@article{Mezei_1979, title={Convergence characteristics of Monte Carlo–Metropolis computer simulations on liquid water}, volume={71}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438725}, DOI={10.1063/1.438725}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mezei, Mihaly and Swaminathan, S. and Beveridge, David L.}, year={1979}, month=oct, pages={3366–3373} }

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