After PR #117 some things that I'd like to be added to the YAML file are: - [ ] Configuring the move type - [ ] Loading a `parmed.Structure` embedded on an OEMolecule - [ ] Documentation on the parameters in the YAML file itself
After PR #117 some things that I'd like to be added to the YAML file are:
parmed.Structureembedded on an OEMolecule