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Driver

Lily Wang

Approver

Lily Wang , …Brent Westbrook Alexandra McIsaac

Contributors

Lily Wang , Simon Boothroyd , Joshua Horton

Other stakeholders

David Mobley Michael Gilson Michael Shirts Daniel Cole

Objective

A force field with a set of general virtual sites

Time frame

Q1 2025

Key outcomes

  • A force field including:

    • Sigma hole virtual sites for Cl, Br

    • Virtual sites for pyridine

    • Re-trained BCCs

    • Re-trained vdW terms

    • Re-trained valence terms

  • (For comparison) a force field including:

    • Re-trained BCCs

    • Re-trained vdW terms

    • Re-trained valence terms

Key metrics

  • Improved agreement to QM ESPs

  • Improved performance on dimer energy benchmarks (DES370K)

  • Equivalent or improved performance on condensed-phase properties (NIST)

  • Improved performance on SFEs (FreeSolv and MNSol)

  • Equivalent or improved performance on valence benchmarks

Status

Status
colourYellow
titleIn progress

GitHub repo

Github link macro
linkhttps://github.com/lilyminium/virtual-site-initial-fit

Slack channel

Designated meeting

FF Fitting (Wednesdays 1pm PT)

Released force field

Publication

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