Page Comparison

GNN Charge Models

Simon Boothroyd

• GNN Charge Models

• Github link macro
  link https://github.com/SimonBoothroyd/gnn-charge-models

Virtual Sites

Simon Boothroyd

• Project Plan

• Github link macro
  link https://github.com/SimonBoothroyd/gnn-charge-models

Improper Refits

Pavan Behara David Mobley

• Improper torsions mostly imported from GAFF? force field

• Likely low hanging fruit to refit improper to (IC?) hessian data

• Likely a good candidate for WBO interpolation as the degree of conjugation (e.g. around a pyramidal nitrogen) will greatly effect the degree of planarity

Automated Chemical Perception

Trevor Gokey David Mobley

Retrain alkane torsion parameters

Trevor Gokey Pavan Behara David Mobley

• Trevor and Pavan have identified a number of torsion parameters in Sage that would benefit from being split into multiple parameters.

• The performance of these split parameters seems to suggest a new minor release of Sage be made with these inclusions

Alternate vdW Potentials

Daniel Cole Joshua Horton

• Exploring whether there are ‘better’ alternatives to LJ potential

• Would ideally:

  • have more degrees of freedom so potential can more accurately capture both short and long range interactions. Currently we focus on improving the accuracy of long range interactions and push the error in short range interactions into torsion parameters.

  • have soft-core properties built-in so as to simplify free energy workflows.

• Github link macro
  link https://github.com/jthorton/double-exp-vdw

Bespoke torsions trained to XTB / ANI rather than QC methods

Daniel Cole Joshua Horton

• The currently level of QC theory used in OpenFF refits is slooooow to compute

• Ideally we’d perform bespoke torsion drives using a QC surrogate like ANI or XTB.

• Initial results show significant improvement to JACS binding free energy even when training bespoke torsions to XTB.

Full GNN force field

Yuanqing Wang John Chodera

• Espaloma is showing very promising results as a pathway for training a classical molecular force field entirely as a graph neural network. See #espaloma