DOI: 10.1063/1.454437. Molecular dynamics calculation of free energy

Molecular dynamics calculation of free energy

10.1063/1.454437

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The results of a systematic study of a recently proposed method by Frenkel and Ladd for calculating free energies via molecular dynamics are reported. Internal measures of the error, the effect of varying parameters, and comparison of the relative computational efficiency of the method compared to other methods is considered. In particular, agreement with the quasiharmonic method is shown for temperatures up to 75% of melting.

Bibliography

Lutsko, J. F., Wolf, D., & Yip, S. (1988). Molecular dynamics calculation of free energy. The Journal of Chemical Physics, 88(10), 6525â6528.

Authors 3

J. F. Lutsko (first)
D. Wolf (additional)
S. Yip (additional)

References 7 Referenced 32

10.1063/1.1678518 / J. Chem. Phys. (1972)
10.1016/0021-9991(76)90078-4 / J. Comput. Phys. (1976)
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10.1063/1.448024 / J. Chem. Phys. (1984)
10.1103/PhysRevLett.45.1196 / Phys. Rev. Lett. (1980)
10.1063/1.328693 / J. Appl. Phys. (1981)
10.1063/1.447334 / J. Chem. Phys. (1984)

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:39 a.m.)
Indexed	2 months, 2 weeks ago (June 5, 2025, 8:05 a.m.)
Issued	37 years, 3 months ago (May 15, 1988)
Published	37 years, 3 months ago (May 15, 1988)
Published Print	37 years, 3 months ago (May 15, 1988)

Funders 0

None

BibTeX

@article{Lutsko_1988, title={Molecular dynamics calculation of free energy}, volume={88}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.454437}, DOI={10.1063/1.454437}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lutsko, J. F. and Wolf, D. and Yip, S.}, year={1988}, month=may, pages={6525–6528} }

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