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

Description

• Tutorials and Further Reading:

  • Bespoke and Custom Force Fields (to avoid leaving this page, right-click and open link in new tab)

• 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)

Inputs

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_2.2.0

• Choices: [‘OpenFF_1.3.1’, ‘OpenFF_2.0.0’, ‘OpenFF_2.2.0’]

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

• Type: file_in

• Default: forcefield.offxml