openff.interchange.interop.internal.gromacs.to_gro
- openff.interchange.interop.internal.gromacs.to_gro(openff_sys: Interchange, file_path: Union[Path, str], decimal: int = 3)[source]
Write a GROMACS coordinate (.gro) file.
See https://manual.gromacs.org/documentation/current/reference-manual/file-formats.html#gro for more details, including the recommended C-style one-liners
This code is partially copied from InterMol, see https://github.com/shirtsgroup/InterMol/tree/v0.1/intermol/gromacs