gromacs/gro format
gro format
Class: GromacsGroFormat
Conversions
Convert from this format to System
- dpdata.System(file_name, format_atom_name=True, fmt: Literal['gromacs/gro'] = None) dpdata.system.System
- dpdata.System(file_name, format_atom_name=True, fmt: Literal['gro'] = None) dpdata.system.System
- dpdata.System.from_gromacs_gro(file_name, format_atom_name=True) dpdata.system.System
- dpdata.System.from_gro(file_name, format_atom_name=True) dpdata.system.System
Load gromacs .gro file.
- Parameters:
- file_namestr
The input file name
- format_atom_namebool
Whether to format the atom name
- Returns:
- System
converted system
Convert from System to this format
- dpdata.System.to(fmt: Literal['gromacs/gro'], file_name=None, frame_idx=-1)
- dpdata.System.to(fmt: Literal['gromacs/gro'], file_name=None, frame_idx=-1)
- dpdata.System.to_gromacs_gro(file_name=None, frame_idx=-1)
- dpdata.System.to_gro(file_name=None, frame_idx=-1)
Dump the system in gromacs .gro format.
- Parameters:
- file_namestr or None
The output file name. If None, return the file content as a string
- frame_idxint
The index of the frame to dump
Convert from LabeledSystem to this format
- dpdata.LabeledSystem.to(fmt: Literal['gromacs/gro'], file_name=None, frame_idx=-1)
- dpdata.LabeledSystem.to(fmt: Literal['gromacs/gro'], file_name=None, frame_idx=-1)
- dpdata.LabeledSystem.to_gromacs_gro(file_name=None, frame_idx=-1)
- dpdata.LabeledSystem.to_gro(file_name=None, frame_idx=-1)
Dump the system in gromacs .gro format.
- Parameters:
- file_namestr or None
The output file name. If None, return the file content as a string
- frame_idxint
The index of the frame to dump