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Releases: seekrcentral/seekr2

2.1.7-beta

05 Aug 22:52
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  • Enabled SEEKR to use OpenMM system XML files as input parameters/topology for a system.
  • Implemented support for RMSDPlus force plugin, which can have different align and RMSD particles
  • Attempting to add duecredit to this project for easier citation. Also added more citation details to RTD, including BibTex files.
  • Enhancements to plotting of convergence.
  • Bugfixes for milestoning statistics connectivity check, plotting, and convergence analysis.

2.1.6-beta

10 Jun 21:48
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Bugfixes for convergence plots.

Corrections to CVs including addition of a z-distance CV, which is intended to be used for membranes.

Some small bugfixes to checks and unit tests.

2.1.4-beta

27 Oct 16:24
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Updated method that SEEKR2 uses to install - no longer uses setup.py, but properly uses pyproject.toml.

Supports Metadynamics in seekrtools HIDR.

Some bugfixes and corrections.