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• 03:15, 10 May 2022 Admin talk contribs created page Tinkergpu:get rot rest (Created page with "<pre> #!/usr/bin/env python ''' Get Tinker keywords for Boresch restraint > get_rot_rest.py sample.xyz sample.key Read any traj format and "ligand keyword" from Tinker key file Print 6 distance/angle/torsion restraints and the standard state correction ''' import numpy as np import mdtraj as md import sys import os import time import scipy.optimize from scipy.spatial import distance_matrix from scipy.cluster.hierarchy import fcluster, leaders, linkage from scipy.spa...")