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Constant pressure molecular dynamics for molecular systems
Abstract
Technical aspects of the constant pressure molecular dynamics (MD) method proposed by Andersen and extended by Parrinello and Rahman to allow changes in the shape of the MD cell are discussed. The new MD method is extended to treat molecular systems and to include long range charge-charge interactions. Results on the conservation laws, the frequency of oscillation of the MD cell, and the equations which constrain the shape of the MD cell are also given. An additional constraint is introduced to stop the superfluous MD cell rotation which would otherwise complicate the analysis of crystal structures. The method is illustrated by examining the behaviour of solid nitrogen at high pressure.
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Cited by
Molecular dynamics with coupling to an external bath
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., & Haak, J. R. (1984) · The Journal of Chemical Physics · doi:10.1063/1.448118 · Cited by 30,700
A smooth particle mesh Ewald method
Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., & Pedersen, L. G. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470117 · Cited by 22,514
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
Kumari, R., Kumar, R., Open Source Drug Discovery Consortium, & Lynn, A. (2014) · Journal of Chemical Information and Modeling · doi:10.1021/ci500020m · Cited by 4,882
Predicting Crystal Structures: The Parrinello-Rahman Method Revisited
Martoňák, R., Laio, A., & Parrinello, M. (2003) · Physical Review Letters · doi:10.1103/physrevlett.90.075503 · Cited by 894
Metadata
- Authors
- Nosé, S., & Klein, M. L.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1983-12-10
- Volume
- 50
- Issue
- 5
- Pages
- 1055-1076
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W1978498560
- Cited by
- 3,260
- References
- 0
- FWCI
- 7.67
- Type
- journal article
- Language
- en
- Open access
- closed
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