Python AbstractNonbondedType Examples

Example #1

File: lj_c_nonbonded_type.py Project: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
              C12=0.0 * units.kilojoules_per_mole * units.nanometers ** (12),
              type=False):
     AbstractNonbondedType.__init__(self, bondingtype1, bondingtype2, type)
     self.C6 = C6
     self.C12 = C12

Example #2

File: lj_sigeps_nonbonded_type.py Project: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              sigma=0.0 * units.nanometers,
              epsilon=0.0 * units.kilojoules_per_mole,
              type=False):
     AbstractNonbondedType.__init__(self, bondingtype1, bondingtype2, type)
     self.sigma = sigma
     self.epsilon = epsilon

Example #3

File: buckingham_nonbonded_type.py Project: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              a=0.0 * units.kilojoules_per_mole,
              b=0.0 * units.nanometers ** (-1),
              C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
              type=False):
     AbstractNonbondedType.__init__(self, bondingtype1, bondingtype2, type)
     self.a = a
     self.b = b
     self.C6 = C6