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martimunicoy committed Oct 15, 2020
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Expand Up @@ -8,20 +8,22 @@ Releases follow the ``major.minor.micro`` scheme recommended by `PEP440 <https:/
* ``micro`` increments represent bugfix releases or improvements in documentation


0.4.0 - Full dihedral compatibility and rotamer library improvements - Current development
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0.4.0 - Full compatibility for OPLS2005 and OpenFF dihedrals and rotamer library improvements - Current development
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This minor release extends the compatibility of offpele to fully handle dihedrals obtained from the Open Forde Field Toolkit. Besides, it includes a functionality to generate rotamer libraries with core constraints to allow the user to force an atom to be in the core.
This minor release extends the compatibility of offpele to fully handle OPLS2005 parameters and OpenFF dihedrals. Besides, it includes a functionality to generate rotamer libraries with core constraints to allow the user to force an atom to be in the core.

New features
""""""""""""
- `PR #62 <https://github.com/martimunicoy/offpele/pull/62>`_: New functionality to generate rotamer libraries forcing an atom to be in the core.
- `PR #63 <https://github.com/martimunicoy/offpele/pull/63>`_: Enhancements to the core constraints to allow the selection of multiple core atoms.
- `PR #66 <https://github.com/martimunicoy/offpele/pull/66>`_: Full compatibility with OpenFF dihedrals.

Tests added
"""""""""""
- `PR #62 <https://github.com/martimunicoy/offpele/pull/62>`_: Adds tests to validate the new rotamer library with core constraints.
- `PR #63 <https://github.com/martimunicoy/offpele/pull/63>`_: More tests are added to validate the new rotamer library with core constraints.
- `PR #66 <https://github.com/martimunicoy/offpele/pull/66>`_: Adds tests to validate the handling of non standard dihedrals.


0.3.1 - General stability improvements
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