Package src :: Package forces :: Module HDForce :: Class HDForce
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Class HDForce

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Implement a harmonic dihedral constraining potential: U(x) = k*(phi - phi0)^2

Instance Methods [hide private]
 
__init__(self, phys, forces, phi, num, k)
Initialize an object of type HDForce
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eval(self)
Modify energy and force vector to include this force term.
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Method Details [hide private]

__init__(self, phys, forces, phi, num, k)
(Constructor)

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Initialize an object of type HDForce

Parameters:
  • phys (Physical) - The physical system.
  • forces (Forces) - MDL Forces object
  • phi (float) - Target dihedral value in radians.
  • num (integer) - Dihedral number to constrain.
  • k (float) - Scaling factor for constrain.