Objectives

Team

Main objective: Describe the main objective of this research (sub)project

Find and implement a fast and accurate method for assigning charges in OFF toolkit. Test the influence of charges and LJ parameters on force field accuracy / parameterization protocols. 

Project owner: Michael Schauperl (Deactivated)

Objectives for 2020: Describe the main goals of this research project for 2020 (or the next OFF release)

Team members: Michael Gilson John Chodera Hyesu Jang

Current Projects

Driver

Project / Study

@ the main driver for a particular problem in this (sub)project

Describe briefly the problem you are currently working on

Problem Space

Scientific questions

  • Is the current charge model optimal?

    • Can we use ML for quick charge assignment?

  • BCC reparameterization

  • RESP:

    • High-quality bespoke charges via multiconformer RESP-like methods

    • How do alternate RESP models impact accuracy?

    • ESP data on QCArchive?

  • How much do virtual sites help?

  • How much does polarization help? Which model (Drude, point polarizable, fluc-q) is best, or how do they compare?

  • Do we have right LJ types / type refinement?

  • Fitting electrostatics to condensed phase data - how? Which parameters?

  • Benchmarking results for different charge models 

Infrastructure requirements

Describe what infrastructure is required for this project. Link to the relevant infrastructure page. Tag relevant team members if needed.

Data resources

What datasets are generated or needed for this project? Link to relevant Confluence, Google drive, Github or Zenodo pages. Tag relevant team members if needed.

Notes

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