openforcefield.utils.utils.convert_0_1_smirnoff_to_0_2¶
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openforcefield.utils.utils.
convert_0_1_smirnoff_to_0_2
(smirnoff_data_0_1)[source]¶ Convert an 0.1-compliant SMIRNOFF dict to an 0.2-compliant one. This involves renaming several tags, adding Electrostatics and ToolkitAM1BCC tags, and separating improper torsions into their own section.
- Parameters
- smirnoff_data_0_1dict
Hierarchical dict representing a SMIRNOFF data structure according the the 0.1 spec
- Returns
- smirnoff_data_0_2
Hierarchical dict representing a SMIRNOFF data structure according the the 0.2 spec