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MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied.
a, TRENDY V2 ensemble (1959 2012), b, TRENDY V4 ensemble used in this study (1959 2014), c, MsTMIP ensemble with models considering nitrogen deposition change (1959 2010), d, MsTMIP ensemble with models not considering nitrogen deposition change (1959 2010).
Moreover, since in this approach the POD modes are used to observe rather than span the true system dynamics, the computation is much less sensitive than POD-Galerkin to values of the system parameters (e.g., the Reynolds number) and the particular simulation data ensemble used to obtain the POD basis functions.
The studies described here have not been aimed at examining this question, and may be biased by the bi-modal nature of the reference ensemble used to generate the restraints.
Tree ensemble used for AnGST was generated by the non-parametric bootstrapping step of PhyML (1,000 bootstrap replications) (http://www.atgc-montpellier.fr/phyml/).
Table 1 shows that the 20 reaction paths of the TS ensemble used in the calculations at each temperature show a broad distribution of tunneling transmission coefficients.
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The Local Ensemble Transform Kalman Filter, described next, updates the forecast ensemble using the MR data.
Firstly, temperature was coupled in a canonical (NVT) ensemble using a Nose-Hoover thermostat and secondly, pressure was coupled in an isobaric (NPT) ensemble using a Parrinello-Rahman barostat [ 57- 59].
Trajectories were collected in the NPT (1 atm, 300 K) ensemble using periodic boundary conditions and Ewald sums (grid spacing of 1 Å) for long-range electrostatic interactions.
The current uniform replaced the former green-and-orange necktie ensembles used in EVA Air's first twelve years.
In this paper a system for hardware-aided induction of decision tree ensembles using the evolutionary approach (Decision Tree Ensemble Evolution co-Processor DTEEP) is proposed.
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