pysimm.forcefield.forcefield module¶

class pysimm.forcefield.forcefield.Forcefield(file_=None, format=None)[source]¶

Bases: object

Base Forcefield class definition. Initialize with force field xml file.

ff_class¶: force field class (1 or 2)

ff_name¶: force field name

particle_types¶: ItemContainer for particle_types

bond_types¶: ItemContainer for bond_types

angle_types¶: ItemContainer for angle_types

dihedral_types¶: ItemContainer for dihedral_types

improper_types¶: ItemContainer for improper_types

from_json(json_file)[source]¶

from_xml(file_)[source]¶

write_json(out)[source]¶

write_xml(out)[source]¶

pysimm.forcefield.Forcefield.write

Write Forcefield object to xml format.

Parameters:	out – file name to write
Returns:	None