spartaPotTools |
index |
Tools to aid in setup/analysis of the Sparta potential energy term.
This module provides functions to simplify the creation, manipulation and
analysis of spartaPot.SpartaPot potential terms.
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Data | ||
deuteriumIsotopeShifts = {'#': {'CA': -0.55, 'CB': -0.71}, 'A': {'CA': -0.68, 'CB': -1.0}, 'C': {'CA': -0.55, 'CB': -0.71}, 'D': {'CA': -0.55, 'CB': -0.71}, 'E': {'CA': -0.69, 'CB': -0.97}, 'F': {'CA': -0.55, 'CB': -0.71}, 'G': {'CA': -0.78, 'CB': 0.0}, 'H': {'CA': -0.55, 'CB': -0.71}, 'I': {'CA': -0.77, 'CB': -1.28}, 'K': {'CA': -0.69, 'CB': -1.11}, ...} errTable = {'A': {'C': 1.1803, 'CA': 0.7272, 'CB': 0.9862, 'HA': 0.248, 'HN': 0.4665, 'N': 2.1977}, 'C': {'C': 1.3336, 'CA': 1.7251, 'CB': 2.1403, 'HA': 0.3277, 'HN': 0.5272, 'N': 2.7183}, 'D': {'C': 1.1026, 'CA': 0.8881, 'CB': 1.0826, 'HA': 0.2307, 'HN': 0.4883, 'N': 2.4507}, 'E': {'C': 1.0043, 'CA': 0.8603, 'CB': 0.9597, 'HA': 0.226, 'HN': 0.4585, 'N': 2.2795}, 'F': {'C': 1.1134, 'CA': 1.16, 'CB': 1.1719, 'HA': 0.3195, 'HN': 0.5049, 'N': 2.4639}, 'G': {'C': 1.1789, 'CA': 0.839, 'HA': 0.3095, 'HN': 0.5341, 'N': 2.5161}, 'H': {'C': 1.1312, 'CA': 1.2755, 'CB': 1.531, 'HA': 0.31, 'HN': 0.5327, 'N': 2.6716}, 'I': {'C': 1.1133, 'CA': 1.2634, 'CB': 1.2393, 'HA': 0.2788, 'HN': 0.4567, 'N': 2.6296}, 'K': {'C': 1.0389, 'CA': 0.9389, 'CB': 0.984, 'HA': 0.2359, 'HN': 0.462, 'N': 2.3347}, 'L': {'C': 1.0904, 'CA': 0.8278, 'CB': 1.1123, 'HA': 0.2453, 'HN': 0.4505, 'N': 2.3406}, ...} forceConstants = {'C': 0.8541722899675755, 'CA': 1.10803324099723, 'CB': 0.7694675284702986, 'HA': 15.2587890625, 'HN': 3.8446751249519413, 'N': 0.15635160411273513} |