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Adding Custom AtomTypes to Pyrosetta

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Adding Custom AtomTypes to Pyrosetta
#1

 

Hello everyone,

 

Does anyone have experience adding custom atom types to Pyrosetta? I have tried creating my own `atom_properties.txt` file, shown below.

```

NAME  ATOM LJ_RADIUS LJ_WDEPTH LK_DGFREE LK_LAMBDA LK_VOLUME
A1     X 2.0000         0.0486       1.0000           3.5000 23.7000
A2     X 2.0000        0.2000  1.0000 5.0000           23.7000
VIRT    VIRT 0.0000         0.0000 0.0000            3.5000 0.0000 VIRTUAL

```

 

However, when I try to add these atoms to the chemical database, using `pyrosetta.rosetta.core.chemical.AtomTypeSet(‘path/to/atom/type/set’)` and `pyrosetta.rosetta.core.chemical.add_atom_type_set_parameters_from_command_line(‘full_atom’, custom_atom_typeset)`, PyRosetta fails to recognize any residues with these atom names in them. Is there any more documentation on adding new AtomTypes to PyRosetta?

 

Thanks,

Lenny

Category: 
Post Situation: 
Wed, 2019-03-13 15:06
garrettameek