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Advanced gradientlike methods for rigid-body molecular dynamics
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10.1063/1.2753474
/content/aip/journal/jcp/127/4/10.1063/1.2753474
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/4/10.1063/1.2753474
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The ratio of energy fluctuations as a function of the length of the MD simulations carried out for the TIP4 water at two time steps, [subset (a)] and [subset (b)], using four different second-order algorithms. They include the standard HA2 integrator, its LA2 and LMA2 counterparts, as well as the optimized HOA2 algorithm.

Image of FIG. 2.
FIG. 2.

The normalized deviations of the total energy vs the length of the MD simulations on the TIP4P water corresponding to the LA2 and HA2 algorithms at [subset (a)] as well as the HOA2 integrator at [subset (b)].

Image of FIG. 3.
FIG. 3.

The ratio of energy fluctuations as a function of the length of the MD simulations performed for the TIP4 water at two time steps, [subset (a)] and [subset (b)], using the concatenation nongradient integrators LA4, LMA4, and HA4 as well as the advanced gradientlike algorithms LGA4 and HGA4.

Image of FIG. 4.
FIG. 4.

The normalized deviations of the total energy vs the length of the MD simulations for the TIP4P water at and corresponding to the concatenation LA4 and HA4 integrators [subsets (a) and (b)] as well as the gradientlike algorithms within the Liouville LGA4 and [subsets (c) and (d)] and Hamiltonian HGA4 and [subsets (e) and (f)] decomposition schemes.

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/content/aip/journal/jcp/127/4/10.1063/1.2753474
2007-07-23
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Advanced gradientlike methods for rigid-body molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/4/10.1063/1.2753474
10.1063/1.2753474
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