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Tanimoto similarity threshold was incremented by steps of 0.01 in the range of 0 to 1.
Bracket tip angle θ was incremented by 0.5° from 0° up to 5°.
Initially, the α value was taken as 0.018, and then was incremented to 0.020.
The elevation cutoff angle was incremented by 1° between 5° and 30°.
The lattice temperature was incremented from 20 mK (top trace) to 1.8 K (bottom trace).
In all cases, the upper limit of threshold was t = 1, and t was incremented in the steps of 0.01.
Digital pressure was incremented until the examiner's nail bed became white (force of about 4 kg) [29].
The range of applied similarity threshold t is 0.30 ≤ t ≤ 1.00 and t was incremented in steps of 0.01.
All of these numerical simulations, however, required a great deal of computational effort, because time was incremented in 0.05- to 0.10-s steps.
If more than 500 conformers resulted after sampling, the RMSD was incremented by a further 0.2 and the conformer model was re-clustered.
If clustering resulted in more than 500 conformers, the clustering RMSD was incremented by 0.2 and the conformers re-clustered, repeating until 500 or fewer conformers were achieved.
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