pysimm.forcefield.pcff module

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

Bases: pysimm.forcefield.forcefield.Forcefield

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_atypes(s)

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_btypes(s)

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_charges(s, charges='default')

Default Pcff charge assignment. Gasteiger is also an option.

Parameters:

• s – System
• charges – default

Returns:

None

assign_dtypes(s)

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(s)

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_ptypes(s)

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