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Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles
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10.1063/1.2434972
/content/aip/journal/jcp/126/8/10.1063/1.2434972
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2434972

Figures

Image of FIG. 1.
FIG. 1.

The time series of the difference of Hamiltonian from its initial value. The time step was set to . (a) Nosé-Poincaré thermostat and symplectic rigid-body MD, (b) Nosé-Poincaré thermostat and nonsymplectic rigid-body MD, (c) Nosé-Hoover thermostat and symplectic rigid-body MD, and (d) Nosé-Hoover thermostat and nonsymplectic rigid-body MD.

Image of FIG. 2.
FIG. 2.

The time series of . The time step was set to (see the caption of Fig. 1 for further details).

Image of FIG. 3.
FIG. 3.

The time series of . The time step was set to (see the caption of Fig. 1 for further details).

Image of FIG. 4.
FIG. 4.

The time series of . The time step was set to (see the caption of Fig. 1 for further details).

Image of FIG. 5.
FIG. 5.

The deviations of temperature as functions of the square of the time step (see the caption of Fig. 1 for further details).

Tables

Generic image for table
Table I.

Drift of the Hamiltonian per nanosecond (kcal/mol ns).

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/content/aip/journal/jcp/126/8/10.1063/1.2434972
2007-02-26
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2434972
10.1063/1.2434972
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