Assign 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


Calculate partial charges of molecules

Promoted Parameters

Title in user interface (promoted name)

Charge Settings

Charge type (Charging Method): Partial charges model to be used for. The current_charges option refers to using the existing charges and not to assign any charges.

  • Type: string

  • Default: am1bcc

  • Choices: [‘am1bcc’, ‘am1bccnosymspt’, ‘mmff’, ‘mmff94’, ‘amber’, ‘amber94’, ‘current_charges’]