Force Field Optimization of Crystal Structures in the Dimer Expansion Approach

Category Paths

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

• Solution-based/Formulation

• Role-based/Formulation Scientist

• Product-based/Crystal Structure Prediction

• Task-based/Crystal Structure Prediction

Description

This Floe optimizes crystal structures with the MMFF force field using OpenEye’s dimer expansion approach.

Promoted Parameters

Title in user interface (promoted name)

• Failed Quantum Dimers Calculations (failure) type: dataset_out: Dataset containing records with (failed) QM Dimer energy calculations.

  Default: failure
• Input Crystal Structures (in) type: data_source: Dataset containing input records with crystal structures information in the form of CIF files.
• QM Optimized and Rescored Crystal Structures (out) type: dataset_out: Resulting dataset containing records with QM optimized crystal structures in the CIF format.

  Default: ff_opt