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Tools for various Desmond-related analyses.
Copyright Schrodinger, LLC. All rights reserved.
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QUANTITY_CLASS_MAP = {"dihedral": analysis.Dihedral, "angle":
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request = [["dihedral", 1, 2, 3, 4,]]
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model_fname = "desmond_npt_relax_3-out.cms"
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traj_fname = "desmond_npt_relax_3_trj"
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answer = calc_time_series(request, model_fname, traj_fname)
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prob = calc_prob_profile(answer [0], 1, 0, 360)
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QUANTITY_CLASS_MAP
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