pysimm.forcefield.gaff
¶
Module Contents¶
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class
pysimm.forcefield.gaff.
Gaff
(db_file=None)[source]¶ Bases:
pysimm.forcefield.forcefield.Forcefield
pysimm.forcefield.Gaff
Forcefield object with typing rules for Gaff model. By default reads data file in forcefields subdirectory.
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ff_name
¶ gaff
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pair_style
¶ lj
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ff_class
¶ 1
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assign_ptypes
(self, s)[source]¶ pysimm.forcefield.Gaff.assign_ptypes
Gaff specific particle typing rules. Requires
System
objectParticle
objects have bonds defined. * use System.add_particle_bonding() to ensure this ** Not entirely inclusive - some atom types not used *
Parameters: s – System
Returns: None
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assign_btypes
(self, s)[source]¶ pysimm.forcefield.Gaff.assign_btypes
Gaff specific bond typing rules. Requires
System
objectParticle
objects have bonds, type and type.name defined. * use after assign_ptypes *Parameters: s – System
Returns: None
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assign_atypes
(self, s)[source]¶ pysimm.forcefield.Gaff.assign_atypes
Gaff specific boanglend typing rules. Requires
System
objectParticle
objects have bonds, type and type.name defined. * use after assign_ptypes *Parameters: s – System
Returns: None
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assign_dtypes
(self, s)[source]¶ pysimm.forcefield.Gaff.assign_dtypes
Gaff specific dihedral typing rules. Requires
System
objectParticle
objects have bonds, type and type.name defined. * use after assign_ptypes *Parameters: s – System
Returns: None
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