openff.recharge.charges.resp.generate_resp_charge_parameter

openff.recharge.charges.resp.generate_resp_charge_parameter(qc_data_records: List[MoleculeESPRecord], solver: Optional[RESPNonLinearSolver]) → LibraryChargeParameter[source]

Generates a set of RESP charges for a molecule in multiple conformers.

Notes

  • Methyl(ene) carbons are detected as any carbon matched by ‘[#6X4H3,#6H4,#6X4H2:1]’, methyl(ene) hydrogens are any hydrogen attached to a methyl(ene) carbon, otherwise the atom is treated as any other heavy atom / hydrogen.

  • All heavy atom charge and non-methyl(ene) hydrogen charge will be equivalized in stage 1 of the fit both within and between multiple conformers, while methyl(ene) hydrogen charge will not be either within or between multiple conformers.

  • All methyl(ene) charges (both carbon and hydrogen) will be equivalized both within and between multiple conformers in stage 2 of the fit.

  • All atom charge will be free to vary during stage 1 of the fit, while only methyl(ene) charges (both carbon and hydrogen) will be free to vary during stage 2.

  • A value of b=0.1 is used for the hyperbolic restraints applied to all heavy atom charges in both stages, while a value of a=0.0005 and 0.001 will be used for stages 1 and 2 respectively.

Parameters

  • qc_data_records – The computed ESP for a molecule in different conformers.

  • solver – The solver to use when finding the charges that minimize the RESP loss function. By default, the iterative solver described in the RESP publications is used.

Return type

The RESP charges generated for the molecule.