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

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 

Possible solutions

List possible solutions to (some) questions listed above

Ongoing Work

Problem Owner

Problem

Solution

Personal space

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

Describe briefly the problem you are currently working on

Describe briefly the solution you are implementing to solve this problem

Add link to your personal space with more details about your work

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

Add here any notes and comments you might have about the project progress, problems encountered, etc.

Idea Bucket

This is the space to collect scientific questions, ideas, solution proposals, etc for future work in chemical perception space

Idea Owner

Idea

Person proposing a new idea, new scientific question, new solution, etc.

Describe briefly the main concept of your proposal. If necessary, break it down to several ideas. In case of elaborate proposals, consider making a new Confluence page in the appropriate space and link it here. Alternatively, provide a link to a Google document stored in OFFI/Research/Proposals folder.