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’]