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Objectives

Team

Main objective:

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:

Team members: Michael Gilson John Chodera Hyesu Jang

Current Projects

Driver

Project / Study

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

Ongoing Work

Problem Owner

Problem

Solution

Personal space

Infrastructure requirements

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  • AMBER, GROMACS and OpenMM have capability of running simulations with off-site charges. The problem is that not all off-site charges will work in all packages. We got the specific ones we want implemented in OpenMM, but not all are necessarily available in AMBER and GROMACS..

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Idea Bucket

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

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Idea Owner

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