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@davidlmobley davidlmobley released this Jun 22, 2018

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This is an early preview release of the openforcefield toolkit that matches the functionality described in the preprint describing the SMIRNOFF v0.1 force field format: [DOI]

New features

This release features additional documentation, code comments, and support for automated testing.

Bugfixes

A significant (though currently unused) problem in handling of improper torsions was corrected.
Previously, non-planar impropers did not behave correctly, as six-fold impropers have two potential chiralities.
To remedy this, SMIRNOFF impropers are now implemented as three-fold impropers with consistent chirality.
However, current force fields in the SMIRNOFF format had no non-planar impropers, so this change is mainly aimed at future work.

Apr 30, 2018

0.1

Merge pull request #108 from openforcefield/bannanc
Update ChemicalEnvironments SMIRKS parsing
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@davidlmobley davidlmobley released this Mar 1, 2018 · 24 commits to master since this release

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Most significantly, this release adds a small but nonzero set of LJ parameters to smirnoff99Frosst, as per (soon forthcoming) SMIRNOFF paper draft/discussion. Additional changes are:

  • Minor fixes to cyclobutane parameters in smirnoff99Frosst
  • Versioneer support
  • Documentation via sphinx
  • Rename .ffxml files to .offxml to avoid confusion with "normal" OpenMM .ffxml files, which are a totally different format
  • Remove wildcard generics from smirnoff99Frosst; add a separate .offxml file with (improved) generics in case anyone wants to use these.
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@davidlmobley davidlmobley released this Nov 23, 2017 · 63 commits to master since this release

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This version:

  • Fixes a compatibility issue with updated NetworkX
  • Makes extensive updates to documentation
  • Adds a considerable number of examples
  • Makes OpenMM topologies generated preserve bond order
  • Adds monovalent ion parameters
  • Changes use of a SMIRKS decorator (R vs x) in smirnoff99Frosst for better consistency with non-OpenEye SMARTS/SMIRKS parsers
  • Removes an extra application of OEAssignImplicitHydrogens which could in some cases result in openforcefield changing the protonation state of a molecule
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@davidlmobley davidlmobley released this May 24, 2017 · 137 commits to master since this release

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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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@jchodera jchodera released this Apr 2, 2017 · 478 commits to master since this release

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Experimental initial release for testing conda build infrastructure.