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Open Forcefield Group

A project for discussing and aggregating data, tools, ideas, and discussions for open force field development.

Manifest

  • nmr/ - NMR data
  • qm/ - QM data and tools
  • density/ - density data for binary mixtures
  • ideas/ - various ideas explored (e.g. atom type sampling, Bayesian parameterization)

Aggregated notes and ideas

Current participants

  • John D. Chodera, MSKCC <john.chodera@choderalab.org>
  • Kyle A. Beauchamp, MSKCC <kyle.beauchamp@choderalab.org>
  • Vijay S. Pande, Stanford <pande@stanford.edu>
  • Lee-Ping Wang, Stanford <leeping@stanford.edu>
  • Christopher Bayly, OpenEye <bayly@eyesopen.com>
  • Jean-Francois Truchon, Vertex <Jean-Francois_Truchon@vrtx.com>
  • Dan MacKay, Novartis <daniel.mckay@novartis.com>
  • David Mobley, UCI <dmobley@uci.edu>
  • Brittany Zimmerman, U. Virginia <brittanys.zimmerman@gmail.com>
  • Levi Naden, U. Virginia <levinaden@gmail.com>
  • Michael Shirts, U. Virginia <michael.shirts@virginia.edu>

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For discussing and aggregating data for force field development

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  • Python 87.3%
  • Jupyter Notebook 10.1%
  • TeX 2.1%
  • Shell 0.5%