openforcefield.utils.utils.convert_0_2_smirnoff_to_0_3¶
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openforcefield.utils.utils.
convert_0_2_smirnoff_to_0_3
(smirnoff_data_0_2)[source]¶ Convert an 0.2-compliant SMIRNOFF dict to an 0.3-compliant one. This involves removing units from header tags and adding them to attributes of child elements. It also requires converting ProperTorsions and ImproperTorsions potentials from “charmm” to “fourier”.
- Parameters
- smirnoff_data_0_2dict
Hierarchical dict representing a SMIRNOFF data structure according the the 0.2 spec
- Returns
- smirnoff_data_0_3
Hierarchical dict representing a SMIRNOFF data structure according the the 0.3 spec