ESPGenerator

class openff.recharge.esp.ESPGenerator[source]

Bases: ABC

A base class for classes which are able to generate the electrostatic potential of a molecule on a specified grid.

Methods

__init__()

generate(molecule, conformer, settings[, ...])

Generate the electrostatic potential (ESP) on a grid defined by a provided set of settings.
__init__()
classmethod generate(molecule: Molecule, conformer: Quantity, settings: ESPSettings, directory: str = None, minimize: bool = False, compute_esp: bool = True, compute_field: bool = True, n_threads: int = 1) → Tuple[Quantity, Quantity, Optional[Quantity], Optional[Quantity]][source]

Generate the electrostatic potential (ESP) on a grid defined by a provided set of settings.

Parameters

  • molecule – The molecule to generate the ESP for.

  • conformer – The molecule conformer to generate the ESP of.

  • settings – The settings to use when generating the ESP.

  • directory – The directory to run the calculation in. If none is specified, a temporary directory will be created and used.

  • minimize – Whether to energy minimize the conformer prior to computing the ESP using the same level of theory that the ESP will be computed at.

  • compute_esp – Whether to compute the ESP at each grid point.

  • compute_field – Whether to compute the field at each grid point.

Returns

  • The final conformer [A] which will be identical to conformer if

  • minimize=False, the grid [Angstrom] which the ESP was generated on with

  • shape=(n_grid_points, 3), the ESP [Hartree / e] with shape=(n_grid_points, 1)

  • and the electric field [Hartree / (e . a0)] with shape=(n_grid_points, 3) at

  • each grid point with for each conformer present on the specified molecule.

classmethod generate(molecule: Molecule, conformer: Quantity, settings: ESPSettings, directory: str = None, minimize: bool = False, compute_esp: bool = True, compute_field: bool = True, n_threads: int = 1) → Tuple[Quantity, Quantity, Optional[Quantity], Optional[Quantity]][source]

Generate the electrostatic potential (ESP) on a grid defined by a provided set of settings.

Parameters

  • molecule – The molecule to generate the ESP for.

  • conformer – The molecule conformer to generate the ESP of.

  • settings – The settings to use when generating the ESP.

  • directory – The directory to run the calculation in. If none is specified, a temporary directory will be created and used.

  • minimize – Whether to energy minimize the conformer prior to computing the ESP using the same level of theory that the ESP will be computed at.

  • compute_esp – Whether to compute the ESP at each grid point.

  • compute_field – Whether to compute the field at each grid point.

Returns

  • The final conformer [A] which will be identical to conformer if

  • minimize=False, the grid [Angstrom] which the ESP was generated on with

  • shape=(n_grid_points, 3), the ESP [Hartree / e] with shape=(n_grid_points, 1)

  • and the electric field [Hartree / (e . a0)] with shape=(n_grid_points, 3) at

  • each grid point with for each conformer present on the specified molecule.