pysimm.forcefield.pcff

Module Contents

Classes

Pcff	pysimm.forcefield.Pcff

class pysimm.forcefield.pcff.Pcff(db_file=None)

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)

pysimm.forcefield.Pcff.assign_ptypes

Pcff specific particle typing rules. Requires System object Particle objects have bonds defined. * use System.add_particle_bonding() to ensure this *

Parameters

s – System

Returns

None

assign_btypes(self, s)

pysimm.forcefield.Pcff.assign_btypes

Pcff specific bond typing rules. Requires System object Particle objects have bonds, type and type.name defined. * use after assign_ptypes *

Parameters

s – System

Returns

None

assign_atypes(self, s)

pysimm.forcefield.Pcff.assign_atypes

Pcff specific angle typing rules. Requires System object Particle objects have bonds, type and type.name defined. * use after assign_ptypes *

Parameters

s – System

Returns

None

assign_dtypes(self, s)

pysimm.forcefield.Pcff.assign_dtypes

Pcff specific dihedral typing rules. Requires System object Particle objects have bonds, type and type.name defined. * use after assign_ptypes *

Parameters

s – System

Returns

None

assign_itypes(self, s)

pysimm.forcefield.Pcff.assign_itypes

Pcff specific improper typing rules. Requires System object Particle objects have bonds, type and type.name defined. * use after assign_ptypes *

Parameters

s – System

Returns

None

assign_charges(self, s, charges='default')

pysimm.forcefield.Pcff.assign_charges

Default Pcff charge assignment. Gasteiger is also an option.

Parameters

• s – System

• charges – default

Returns

None