Open Force Field Initiative
Published September 11, 2019 | Version v1
Presentation Open

Parameterization perspective I: Parameter optimization methodology

Creators

  • 1. University of California Davis

Contributors

  • 1. University of California Davis
  • 2. Memorial Sloan Kettering Cancer Center
  • 3. Molecular Sciences Software Institute

Description

Lee-Ping Wang presents optimization techniques used in ForceBalance to produce the first optimized OpenFF force field (Parsley) using experimental and QM data in the fitting procedure. The first parameterization sprint included multiple fitting rounds of valence and torsional parameters.

The uploaded material includes presentation slides and video.

Files

04-LPWang-ParameterizationMethodology.mp4

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Additional details

Related works

Has part
https://youtu.be/F_CKbbhiaWQ (URL)
References
https://github.com/leeping/forcebalance (URL)