Sentence examples for fitting potential from inspiring English sources

Smith and Dang[14] derived ion water interaction parameters for Na and Cl by that are internally consistent with the SPC/E water model by fitting potential functions to the gas-phase ion-hydration energies.

We did not use occurrence predictions that assume a different base composition at the 1st-, 2nd-, and 3rd-codon position, predictions that albeit attractive in terms of fitting potential are biologically absurd since they require a mechanism that lets DNA sequences mutate differently at the three codon positions.

In this study, the performances of two well-known soft computing predictive techniques, artificial neural network (ANN) and genetic programming (GP), are evaluated based on several criteria, including over-fitting potential.

To control for over-fitting, the potential feature set was limited to no more than four in the shape and texture category.

Because the biologic mechanism of this phenomenon is not well understood, we did not incorporate this effect into our model to avoid over-fitting, or the potential to fit the model to random error or noise.

The form of the distance decay function was chosen among many tested in the population potential fitting exercise because, in terms of explained variance, it fitted best on observed population distributions.

This shows that the EAM potential fitting procedure thus developed is suitable for atomic-level engineering applications.

A least square fitting fives the potential dependencies of both geometrical parameters of pores and the penetration depth of current.

Such approaches are, for example, AIM (atoms in molecules) [29], Hirshfeld population analysis [30] and electrostatic potential fitting methods like CHELPG [31] or MK (Merz-Singh-Kollman) [32].

This methodology is efficient and provides the means to assess uncertainties in nanostructure properties due to the interatomic potential fitting process.

The protocol of the restricted electrostatic potential fitting, as implemented in the Antechamber module of the AMBER 10 package [31], was used for calculations of the partial atomic charges of (R)- or (S -BAY73-6691 at the ab initio HF/6-31G* level.