smores.psi4.calculate_electrostatic_potential#

smores.psi4.calculate_electrostatic_potential(molecule, output_directory, grid_origin, grid_length, num_voxels_per_dimension, num_threads=None, optimize=False, conformer_id=0)[source]#

Calculate the electrostatic potential.

Parameters:

  • molecule (Mol) – The molecule to optimize. Must have at least one conformer.

  • output_directory (Path | str) – The directory in which the calculations are run.

  • grid_origin (tuple[float, float, float]) – The origin of the grid.

  • grid_length (float) – The length of the grid in each dimension in Angstrom.

  • num_voxels_per_dimension (int) – The number of voxels in each dimension.

  • num_threads (int | None) – The number of threads to use in parallel calculations. If None, os.cpu_count() is used.

  • optimize (bool) – Toggles the optimization of the molecular structure before the electrostatic potential is calculated.

  • conformer_id (int) – The conformer of molecule to use.

Return type:

None

Examples

See smores.psi4.