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forcefield_template's Introduction

Title of your forcefield

  1. Fork this repo

  2. Create your force field .xml file based on the OpenMM .xml format and add foyer style SMARTS strings to define your atom types

  3. Optionally, add example molecules with correct atomtypes defined as test cases. Execute the testing script using py.test -v test_atomtyping

  4. Generate your own DOI via Zenodo

  1. Update the link to the Zenodo DOI badge
  • DOI

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