pysimm.forcefield.dreiding module

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

Bases: pysimm.forcefield.forcefield.Forcefield

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

ff_name

dreiding

pair_style

buck

ff_class

1

assign_atypes(s)[source]

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

Parameters:sSystem
Returns:None
assign_btypes(s)[source]

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

Parameters:sSystem
Returns:None
assign_charges(s, charges='gasteiger')[source]

Charge assignment. Gasteiger is default for now.

Parameters:
  • sSystem
  • charges – gasteiger
Returns:

None

assign_dtypes(s)[source]

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

Parameters:sSystem
Returns:None
assign_itypes(s)[source]

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

Parameters:sSystem
Returns:None
assign_ptypes(s)[source]

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

Parameters:sSystem
Returns:None