csaPotTools |
index |
Tools to aid with the Chemical Shift Anisotropy potential term
The following functions aid in creating, manipulating and analyzing
csaPot.CSAPot potential terms.
Some clarifying remarks on CSA tensor parameters can be found here.
Functions | ||
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Data | ||
csaData = [('C', 'bond', '132', -40.0, 0.0, (23.3, 71.2, -94.5), 21652.1), ('P', 'bisect', '123', 0.0, 0.0, (-99.33, 19.67, 79.67), 47965.1), ('N', 'bond', '231', -20.0, 11.0, (62.8, -108.5, 45.7), 21652.1), ('Nss', 'bond', '123', 17.5, 20.0, (68.22, -110.0, 41.79), -21523.28), ('Nss-gly', 'bond', '123', 21.5, 20.0, (64.8, -103.78, 38.98), -21523.28), ('Nss-thr', 'bond', '123', 19.0, 20.0, (66.34, -107.59, 41.25), -21523.28), ('NCA', 'bond', '123', 103.3, 0.0, (63.5, -104.2, 40.8), 21652.1), ('NCA-gly', 'bond', '123', 98.4, 0.0, (62.2, -103.8, 41.5), 21652.1)] |