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Hoover NPT dynamics for systems varying in shape and size
Abstract
In this paper we write down equations of motion (following the approach pioneered by Hoover) for an exact isothermal-isobaric molecular dynamics simulation, and we extend them to multiple thermostating rates, to a shape-varying cell and to molecular systems, coherently with the previous ‘extended system method’. An integration scheme is proposed together with a numerical illustration of the method.
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Research works printed but not linked: 17
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Metadata
- Authors
- Melchionna, S., Ciccotti, G., & Lee Holian, B.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1993-02-20
- Volume
- 78
- Issue
- 3
- Pages
- 533-544
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W1985272737
- Cited by
- 1,119
- References
- 0
- FWCI
- 4.00
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Hoover NPT dynamics for systems varying in shape and size. https://app.cochat.ai/papers/10.1080/00268979300100371
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- Melchionna, S., Ciccotti, G., & Lee Holian, B. (1993). Hoover NPT dynamics for systems varying in shape and size. Molecular Physics. https://doi.org/10.1080/00268979300100371
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
