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MolSSI / mmic_parmed

Tactic MMIC translator for ParmEd/MMSchema
BSD 3-Clause "New" or "Revised" License
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PSF files not working with PDB/XYZ files #4

Open anabiman opened 3 years ago

anabiman commented 3 years ago

Investigate the underlying problem with this behavior:

>>> parmed.load_file(mm_data.ffs["dialanine.psf"], xyz=mm_data.mols["dialanine.pdb"]) 
... TypeError: parse() got an unexpected keyword argument 'xyz'
anabiman commented 3 years ago

The file extension maps might need to be updated to get around this.