pysimm.forcefield.gaff
¶
Module Contents¶
Classes¶
pysimm.forcefield.Gaff |
- 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.
- ff_name¶
gaff
- pair_style¶
lj
- ff_class¶
1
- 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
- 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
- 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
- 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