Sentence examples for free refinement from inspiring English sources

Unsurprisingly, free refinement of this model was unstable, so the occupancies and isotropic displacement parameters were fixed to sensible values and the positions, declinations and azimuth parameters of the carbon and hydrogen tori were constrained to be equal.

Predicted H-atom positions usually lead to comparable figures of merit to a free refinement of H-atom positional parameters.

4 For direct comparison with HAR, free refinement of H atoms was also performed and the results obtained (not shown) are very similar.

Since positional and displacement parameters are correlated, limiting model flexibility (constrained hydrogen positions) seems to make the onset of additional rotational motion more apparent in invariom refinement, whereas free refinement of positions and seems to lead to an over-parameterized model in HAR.

With a two-stage turbocharger and high-accuracy Piezo fuel injectors, it delivers either 150 horsepower or 175 horsepower, depending on specification, with knock-free, rattle-free refinement.

Distributions from the RMC local structure were compared with the results of data-free refinements that displayed completely random distributions.

RMC runs with and without data (referred to as "data-free refinements" in what follows) were performed in order to confirm that these did not prejudice the overall result, as set out in more detail in Supporting Information section S2.

These calculations showed that local correlations of Bi3+ cation displacements do indeed exist within a distance of approximately 12 Å when compared to the randomly distributed Bi3+ cations observed in the supercells generated from data-free refinements (presented as an error bar).

Data-free refinements revealed a similar trend but to a much reduced extent (RT Bi Mn 3.364 2) Å, Bi Ni 3.307 2) Å; HT Bi Mn 3.352 5) Å, Bi Ni 3.316 7) Å), indicating that while this trend may in part be a result of the BVS restraint, the result is dominated by the observed data.

At intermediate strains (below 0.3 true strain), the dislocation mean free path refinement due to deformation twinning results in a high strain rate with a hardening coefficient of about G/30.

The new approach decouples spatial and temporal resolutions, and grid-free adaptive refinement of the interface increases accuracy dramatically.