vermouth.gmx.gro module¶
Provides functionality to read and write GRO96 files.
-
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