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Lily Wang

Lily Wang , …Brent Westbrook Alexandra McIsaac

Lily Wang , Simon Boothroyd , Joshua Horton

David Mobley Michael Gilson Michael Shirts Daniel Cole

A force field with a set of general virtual sites

Q1 2025

• 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

• 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

FF Fitting (Wednesdays 1pm PT)

Nice to have:

• Potentially further iodine training sites

Not in scope:

• Other virtual sites (e.g. sulfur)

• Higher levels of theory