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beta.3

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@carlocamilloni carlocamilloni released this 15 May 09:24
· 417 commits to main since this release
629c328

This is the third beta release of the multi-eGO toolkit and parameters

The main changes are the following:

  • New distance estimate when training/reference data have poor statistics
  • Improved merging rules for repulsive interactions
  • intra and inter domain contacts now are fully decoupled (i.e. separated md_threshold/rc_threshold)
  • added calcium parameters and matrix compatibility check by @brunostega in #433
  • Multi epsilon input files by @brunostega in #439

Full Changelog: beta2...beta3