pysimm.forcefield.tip3p module¶

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

Bases: pysimm.forcefield.forcefield.Forcefield

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_atypes(s)[source]¶

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_btypes(s)[source]¶

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_charges(s, charges='default')[source]¶

Tip3p specific charge assignment. There are none.

Parameters:	s – `System` charges – default
Returns:	None

assign_dtypes(s)[source]¶

Tip3p specific dihedral typing rules. There are none.

Parameters:	s – `System`
Returns:	None

assign_itypes(s)[source]¶

Tip3p specific improper typing rules. There are none.

Parameters:	s – `System`
Returns:	None

assign_ptypes(s)[source]¶

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