schrodinger.application.xtb.runner module

schrodinger.application.xtb.runner.clean_xtb_input(st: schrodinger.structure._structure.Structure) → schrodinger.structure._structure.Structure

Remove stale properties from xTB input structure.

Removes all structure/atomic properties that aren’t used by xTB or were generated by a previous xTB run.

Parameters

st – Structure to remove stale properties from

Returns

Copy of structure with stale properties removed

schrodinger.application.xtb.runner.run_xtb(st: schrodinger.structure._structure.Structure, charge: Optional[int] = None, multiplicity: Optional[int] = None, solvent: str = '', solvent_model: str = 'alpb', optimize: bool = False, settings_file: Optional[str] = None, keywords: Optional[dict] = None, threads: int = 1, memory: str = '4G') → schrodinger.application.xtb.output.XTBOutput

Run xTB on a structure.

This function is meant for use on a small number of small- to medium-sized molecules, to avoid the small overhead of launching jobs and logging output for very fast calculations.

For larger systems or runs with many structures, as well as cases where the raw xTB output is desired in addition to the parsed properties in XTBOutput, the xtb.py workflow in jaguar-src should be used.

Parameters

  • st – Structure to run xTB on

  • charge – Charge to use for structure. Override structure’s formal charge or i_m_Molecular_charge.

  • multiplicity – Multiplicity to use for structure. Override structure’s default multiplicity (singlet or doublet) predicted from number of electrons

  • solvent – Solvent to use for xTB calculation

  • solvent_model – Solvent model to use for implicit solvation

  • optimize – Whether to optimize the structure

  • settings_file – Path to settings file

  • keywords – Keywords to create a settings file. Takes precedence over settings_file if both are set

  • threads – Number of threads to use for xTB calculation

  • memory – Memory to use for each OpenMP thread

Returns

XTBOutput object for the completed job