pysimm.forcefield.pcff
¶
Module Contents¶
-
class
pysimm.forcefield.pcff.
Pcff
(db_file=None)[source]¶ Bases:
pysimm.forcefield.forcefield.Forcefield
pysimm.forcefield.Pcff
Forcefield object with typing rules for Pcff model. By default reads data file in forcefields subdirectory.
-
ff_name
¶ pcff
-
pair_style
¶ class2
-
ff_class
¶ 2
-
nb_mixing
¶ sixth
-
assign_ptypes
(self, s)[source]¶ pysimm.forcefield.Pcff.assign_ptypes
Pcff specific particle typing rules. Requires
System
objectParticle
objects have bonds defined. * use System.add_particle_bonding() to ensure this *Parameters: s – System
Returns: None
-
assign_btypes
(self, s)[source]¶ pysimm.forcefield.Pcff.assign_btypes
Pcff specific bond typing rules. Requires
System
objectParticle
objects have bonds, type and type.name defined. * use after assign_ptypes *Parameters: s – System
Returns: None
-
assign_atypes
(self, s)[source]¶ pysimm.forcefield.Pcff.assign_atypes
Pcff specific angle typing rules. Requires
System
objectParticle
objects have bonds, type and type.name defined. * use after assign_ptypes *Parameters: s – System
Returns: None
-
assign_dtypes
(self, s)[source]¶ pysimm.forcefield.Pcff.assign_dtypes
Pcff specific dihedral typing rules. Requires
System
objectParticle
objects have bonds, type and type.name defined. * use after assign_ptypes *Parameters: s – System
Returns: None
-