apply_nbfix

mbuild_polybuild.toolbox.apply_nbfix(structure, filename, filetype='json', units='real')[source]

Apply non-bonded interaction fixes to a structure using parameters from a file.

Parameters:

  • structure (mb.Compound) – The structure object with a forcefield already applied.

  • filename (str) – Name of the file containing parameters.

  • filetype (str, optional, default=”json”) – File type to import (e.g., “json”).

  • units (str, optional, default=”real”) – Unit system for parameters. “real” converts between kcal/mol and angstroms.

Returns:

The input structure with updated parameters.

Return type:

mb.Compound

Examples

>>> from mbuild import Compound
>>> structure = Compound()
>>> updated_structure = apply_nbfix(structure, "params.json")