Associate Force Field Offxml Files With Ligand Record [Utility]

Category Paths

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

  • Role-based/Computational Chemist

  • Task-based/Molecular Dynamics

  • Task-based/Affinity Prediction

  • Solution-based/Hit to Lead/Affinity Prediction/STMD

  • Solution-based/Hit to Lead/Target Preparation/Generic MD simulation

  • Solution-based/Small Molecule Lead-opt/Affinity


  • Purpose:

    • Associate bespoke force field with a ligand dataset.

  • Input Requirements:

    • A Ligand dataset. The ligands need to have reasonable 3D coordinates, all atoms, and correct chemistry (in particular bond orders and formal charges).

    • SMIRNOFF force field files in XML format

  • Expertise Level:

    • Regular

  • Compute Resource:

    • Low

  • Keywords:

    • Utility, Force Field, MD

Promoted Parameters

Title in user interface (promoted name)


Ligand Input Dataset (in): Ligands-only input dataset or protein-ligand input dataset containing Design Unit prepared by SPRUCE

  • Type: data_source

Ligand Force Field (ligand_ff): Force field to be applied to the ligand

  • Type: string

  • Default: OpenFF_2.0.0

  • Choices: [‘OpenFF_1.3.1’, ‘OpenFF_2.0.0’]

Ligand Bespoke ForceField File (ligand_bespoke_in): Ligand Bespoke ForceField offxml File

  • Type: file_in

  • Default: forcefield.offxml