openforcefield.utils.toolkits.AmberToolsToolkitWrapper¶

class openforcefield.utils.toolkits.AmberToolsToolkitWrapper[source]¶

AmberTools toolkit wrapper

Warning

This API is experimental and subject to change.

Attributes

toolkit_file_read_formats: List of file formats that this toolkit can read.
toolkit_file_write_formats: List of file formats that this toolkit can write.
toolkit_installation_instructions: classmethod(function) -> method
toolkit_name: The name of the toolkit wrapped by this class.

Methods

`assign_fractional_bond_orders`(molecule[, …])	Update and store list of bond orders this molecule.
`assign_partial_charges`(molecule[, …])	Compute partial charges with AmberTools using antechamber/sqm, and assign the new values to the partial_charges attribute.
`compute_partial_charges_am1bcc`(molecule[, …])	Compute partial charges with AmberTools using antechamber/sqm.
`from_file`(file_path, file_format[, …])	Return an openforcefield.topology.Molecule from a file using this toolkit.
`from_file_obj`(file_obj, file_format[, …])	Return an openforcefield.topology.Molecule from a file-like object (an object with a “.read()” method using this
`is_available`()	Check whether the AmberTools toolkit is installed
`requires_toolkit`()

__init__()[source]¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`()	Initialize self.
`assign_fractional_bond_orders`(molecule[, …])	Update and store list of bond orders this molecule.
`assign_partial_charges`(molecule[, …])	Compute partial charges with AmberTools using antechamber/sqm, and assign the new values to the partial_charges attribute.
`compute_partial_charges_am1bcc`(molecule[, …])	Compute partial charges with AmberTools using antechamber/sqm.
`from_file`(file_path, file_format[, …])	Return an openforcefield.topology.Molecule from a file using this toolkit.
`from_file_obj`(file_obj, file_format[, …])	Return an openforcefield.topology.Molecule from a file-like object (an object with a “.read()” method using this
`is_available`()	Check whether the AmberTools toolkit is installed
`requires_toolkit`()

Attributes

`toolkit_file_read_formats`	List of file formats that this toolkit can read.
`toolkit_file_write_formats`	List of file formats that this toolkit can write.
`toolkit_installation_instructions`	classmethod(function) -> method
`toolkit_name`	The name of the toolkit wrapped by this class.