Writing .gro file with mmic_parmed

MolSSI / mmelemental

Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

https://molssi.github.io/mmelemental

BSD 3-Clause "New" or "Revised" License

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Closed anabiman closed 3 years ago

anabiman commented 3 years ago

Description Writing a Molecule object to a .gro file fails with mmic_parmed.

Code snippet for reproduction

from mmelemental.models.molecule import Molecule
mol = Molecule.from_file(gro_file)
mol.to_file(filename) -> raises an Exception

Expected behavior A new file filename identical to gro_file.

System info

anabiman commented 3 years ago

Fixed. Converter moved to a separate repo.