vermouth.gmx.gro module¶
Provides functionality to read and write GRO96 files.
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vermouth.gmx.gro.
read_gro
(file_name, exclude=('SOL', ), ignh=False)[source]¶ Parse a gro file to create a molecule.
Parameters: - filename (str) – The file to read.
- exclude (collections.abc.Container[str]) – Atoms that have one of these residue names will not be included.
- ignh (bool) – Whether hydrogen atoms should be ignored.
Returns: The parsed molecules. Will not contain edges.
Return type:
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vermouth.gmx.gro.
write_gro
(system, file_name, precision=7, title='Martinized!', box=(0, 0, 0), defer_writing=True)[source]¶ Write system to file_name, which will be a GRO96 file.
Parameters: - system (vermouth.system.System) – The system to write.
- file_name (str) – The file to write to.
- precision (int) – The desired precision for coordinates and (optionally) velocities.
- title (str) – Title for the gro file.
- box (tuple[float]) – Box length and optionally angles.
- defer_writing (bool) – Whether to use
write()
for writing data