Created
August 22, 2013 21:00
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Compute Dihedrals
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| import mdtraj, mdtraj.geometry | |
| import pandas as pd | |
| traj = mdtraj.load("./traj.xtc", top="native.pdb") | |
| atom_names = ["H", "N", "CA", "HA"] | |
| resid, atom_indices = mdtraj.geometry.dihedral.atom_sequence_finder(traj, atom_names) | |
| dih = mdtraj.geometry.compute_dihedrals(traj, atom_indices) |
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