MDMC.exporters.configurations package
Submodules
MDMC.exporters.configurations.ase module
Export structures via ASE
MDMC.exporters.configurations.packmol_input module
A module for a class to export a packmol input file
- class MDMC.exporters.configurations.packmol_input.PackmolInputExporter(file_name: str)[source]
Bases:
Exporter
A class to export PackmolSetup objects into packmol input files
- INDENT = ' '
- write(setup: PackmolSetup, structure_file_names: dict, output_name: str = 'output_file.pdb', **settings: dict) None [source]
Write the data contained in a PackmolSetup object to a packmol input file
- Parameters:
setup (PackmolSetup) – A PackmolSetup object which contains the molecules and constraints for the setup.
output_name (str) – The filename of the output file.
structure_file_names (dict) – A dictionary mapping structures in the system to corresponding file names.
Module contents
Exporters for molecular dynamics configurations.