pysimm.forcefield.tip3p

Module Contents

Classes

Tip3p

pysimm.forcefield.Tip3p
class pysimm.forcefield.tip3p.Tip3p(db_file=None)[source]

Bases: pysimm.forcefield.forcefield.Forcefield

pysimm.forcefield.Tip3p

Forcefield object with typing rules for Tip3p model. By default reads data file in forcefields subdirectory.

ff_name

tip3p

pair_style

lj

ff_class

1

assign_ptypes(self, s)[source]

pysimm.forcefield.Tip3p.assign_ptypes

Tip3p 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.Tip3p.assign_btypes

Tip3p specific bond typing rules. Requires System object Particle objects have type and type.name defined. * use after assign_ptypes *

Parameters

s – System

Returns

None

assign_atypes(self, s)[source]

pysimm.forcefield.Tip3p.assign_atypes

Tip3p 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.Tip3p.assign_dtypes

Tip3p specific dihedral typing rules. There are none.

Parameters

s – System

Returns

None

assign_itypes(self, s)[source]

pysimm.forcefield.Tip3p.assign_itypes

Tip3p specific improper typing rules. There are none.

Parameters

s – System

Returns

None

assign_charges(self, s, charges='default')[source]

pysimm.forcefield.Tip3p.assign_charges

Tip3p specific charge assignment. There are none.

Parameters

  • s – System

  • charges – default

Returns

None