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Energy penalties associated with experimental intramolecular geometries relative to the global conformational energy minimum were calculated and used to correct total PIXEL energies.
Additionally, the conformational energy penalties (ΔE intra) with respect to the global conformational energy minimum were calculated, keeping the experimental ϕ and ω torsions fixed, and the rest of the molecule was minimised using the same method as applied for the grid calculations.
Similar(58)
Therefore, it was assumed in the initial requirements that the impact action associated with attendant vessels should, as a minimum, be calculated for the maximum authorized vessel assumed to service the installation.
Second, the minimum is calculated differently than for your own IRA.
Thus, the global minimum is calculated when J ( H ˆ, t ) = 0.
This minimum was calculated for a difference of 15% in the PR, which we obtained in pilot studies (data not published).
In the first phase, variables are sequentially connected to X by an edge according to the maximum value of their minimum association with X, where the minimum is calculated relative to all subsets of the variables currently connected to X.
Descriptive statistics, including means, medians, maxima and minima were calculated for both the energy adjusted nutrients and the methylation score.
For regional analysis of Crs during the PEEP wave, the slopes of the mean change in impedance minima were calculated separately for the ventral and dorsal lung ROIs.
For electrons, the effective mass and valley minima are calculated for different crystal orientations, thicknesses, and strains.
In this method, after an initial contour is established, partial local energy minima are calculated to derive the correct contour.
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