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Version 0.0.2

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@davidlmobley davidlmobley released this 24 May 21:21
0.0.2
14a9021

This version:

  • Finishes migration of many tools from smarty to openforcefield
  • Removes outdated examples and data
  • Adds support for tip3p water and constraints, tests for the same; adds water monomers
  • Extensively updates documentation
  • Updates Jupyter notebooks
  • Makes some fixes to chemical environments
  • Fixes a bug where vdW parameters for mixtures consisting of multiple references molecules could get scrambled (and adds a test for this)
  • Fixes a typo in descring the SMIRNOFF format (formerly SMIRFF) and finishes name change from SMIRFF to SMIRNOFF
  • Adds an example of generating a mixed force field for a protein-ligand complex (AMBER protein force field, SMIRNOFF ligand)
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