amber/md format
Class: AmberMDFormat
Conversions
Convert from this format to System
- dpdata.System(file_name=None, parm7_file=None, nc_file=None, use_element_symbols=None, fmt: Literal['amber/md'] = None) dpdata.system.System
- dpdata.System.from_amber_md(file_name=None, parm7_file=None, nc_file=None, use_element_symbols=None) dpdata.system.System
Convert this format to System.
- Returns:
- System
converted system
Convert from this format to LabeledSystem
- dpdata.LabeledSystem(file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None, mdout_file=None, use_element_symbols=None, fmt: Literal['amber/md'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_amber_md(file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None, mdout_file=None, use_element_symbols=None) dpdata.system.LabeledSystem
Convert this format to LabeledSystem.
- Returns:
- LabeledSystem
converted system