QUACPAC - Partial Charges

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Role-based/Computational Chemist

  • Product-based/QUACPAC

  • Solution-based/Hit to Lead

  • Task-based/Library Prep & Design

Description

QUACPAC - Partial Charges is a tool for assigning partial charges to small molecules.

The minimal input into this floe is a dataset of molecules in 1D (SMILES), 2D (SD, mol2) or 3D format.

The default am1bccelf10 method generates 10 diverse conformers of the molecule, calculates am1bcc charges on all the conformers and assigns the average of those charges to the molecule.

Promoted Parameters

Title in user interface (promoted name)

Charge Settings

ELF10 AM1BCC Charges (switch): Whether or not to assign am1bccelf10 charges

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Charge type (charge_method): Charge method to be used instead of am1bccelf10

  • Type: string

  • Default: am1bcc

  • Choices: [‘am1bcc’, ‘am1bccnosymspt’, ‘mmff’, ‘amber’]