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Description
The contribution of the rotation around dihedral angles to the potential energy was calculated using the following equation: where k is the torsion barrier (rotation barrier), k is the current value of the torsion angle, n is the period (the number of energy minima per one full cycle), and 0 is the standard value of the torsion angle
B 14 (6), 25982612
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doi:10.2147/DDDT.S367586
