pysimm.forcefield.dreiding

Module Contents

Classes

Dreiding

pysimm.forcefield.Dreiding
class pysimm.forcefield.dreiding.Dreiding(db_file=None)[source]

Bases: pysimm.forcefield.forcefield.Forcefield

pysimm.forcefield.Dreiding

Forcefield object with typing rules for Dreiding model. By default reads data file in forcefields subdirectory.

ff_name

dreiding

pair_style

lj

ff_class

1

assign_ptypes(self, s)[source]

pysimm.forcefield.Dreiding.assign_ptypes

Dreiding 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)[source]

pysimm.forcefield.Dreiding.assign_btypes

Dreiding 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)[source]

pysimm.forcefield.Dreiding.assign_atypes

Dreiding 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)[source]

pysimm.forcefield.Dreiding.assign_dtypes

Dreiding 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)[source]

pysimm.forcefield.Dreiding.assign_itypes

Dreiding 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='gasteiger')[source]

pysimm.forcefield.Dreiding.assign_charges

Charge assignment. Gasteiger is default for now.

Parameters

  • s – System

  • charges – gasteiger

Returns

None