DOI: 10.1063/1.470648. Constant pressure molecular dynamics simulation: The Langevin piston method

Constant pressure molecular dynamics simulation: The Langevin piston method

10.1063/1.470648

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A new method for performing molecular dynamics simulations under constant pressure is presented. In the method, which is based on the extended system formalism introduced by Andersen, the deterministic equations of motion for the piston degree of freedom are replaced by a Langevin equation; a suitable choice of collision frequency then eliminates the unphysical ‘‘ringing’’ of the volume associated with the piston mass. In this way it is similar to the ‘‘weak coupling algorithm’’ developed by Berendsen and co-workers to perform molecular dynamics simulation without piston mass effects. It is shown, however, that the weak coupling algorithm induces artifacts into the simulation which can be quite severe for inhomogeneous systems such as aqueous biopolymers or liquid/liquid interfaces.

Bibliography

Feller, S. E., Zhang, Y., Pastor, R. W., & Brooks, B. R. (1995). Constant pressure molecular dynamics simulation: The Langevin piston method. The Journal of Chemical Physics, 103(11), 4613â4621.

Authors 4

Scott E. Feller (first)
Yuhong Zhang (additional)
Richard W. Pastor (additional)
Bernard R. Brooks (additional)

References 22 Referenced 4,048

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:13 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:10 p.m.)
Indexed	19 minutes ago (Aug. 25, 2025, 6:32 p.m.)
Issued	29 years, 11 months ago (Sept. 15, 1995)
Published	29 years, 11 months ago (Sept. 15, 1995)
Published Print	29 years, 11 months ago (Sept. 15, 1995)

Funders 0

None

BibTeX

@article{Feller_1995, title={Constant pressure molecular dynamics simulation: The Langevin piston method}, volume={103}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470648}, DOI={10.1063/1.470648}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Feller, Scott E. and Zhang, Yuhong and Pastor, Richard W. and Brooks, Bernard R.}, year={1995}, month=sep, pages={4613–4621} }

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