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A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble
Abstract
The constant-pressure, constant-temperature (NPT) molecular dynamics approach is re-examined from the viewpoint of deriving a new measure-preserving reversible geometric integrator for the equations of motion. The underlying concepts of non-Hamiltonian phase-space analysis, measure-preserving integrators and the symplectic property for Hamiltonian systems are briefly reviewed. In addition, current measure-preserving schemes for the constant-volume, constant-temperature ensemble are also reviewed. A new geometric integrator for the NPT method is presented, is shown to preserve the correct phase-space volume element and is demonstrated to perform well in realistic examples. Finally, a multiple time-step version of the integrator is presented for treating systems with motion on several time scales.
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Citations
Cites
On the product of semi-groups of operators
Trotter, H. F. (1959) · Proceedings of the American Mathematical Society · doi:10.1090/s0002-9939-1959-0108732-6 · Cited by 2,282
Cited by
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Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Raiteri, P., Demichelis, R., & Gale, J. D. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b07532 · Cited by 185
Loganathan, N., & Wilson, A. K. (2022) · Environmental Science & Technology · doi:10.1021/acs.est.2c01054 · Cited by 177
Membrane alternatives in worlds without oxygen: Creation of an azotosome
Stevenson, J., Lunine, J., & Clancy, P. (2015) · Science Advances · doi:10.1126/sciadv.1400067 · Cited by 87
Jämbeck, J. P. M., & Lyubartsev, A. P. (2014) · The Journal of Physical Chemistry B · doi:10.1021/jp4111234 · Cited by 73
Metadata
- Authors
- Tuckerman, M. E., Alejandre, J., López-Rendón, R., Jochim, A. L., & Martyna, G. J.
- Venue
- Journal of Physics A: Mathematical and General
- Publisher
- IOP Publishing
- Published
- 2006-04-24
- Volume
- 39
- Issue
- 19
- Pages
- 5629-5651
- ISSN
- 0305-4470 (ISSN-L)
- 1361-6447
- OpenAlex
- W2151048836
- Cited by
- 677
- References
- 1
- FWCI
- 3.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- Tuckerman, M. E., Alejandre, J., López-Rendón, R., Jochim, A. L., & Martyna, G. J. (2006). A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble. Journal of Physics A: Mathematical and General. https://doi.org/10.1088/0305-4470/39/19/s18
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