amber/md format

Contents

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