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PELE Platform 1.6 beta 7

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@martimunicoy martimunicoy released this 16 Jun 12:29
· 374 commits to master since this release
1.6.0b7
451c5b7
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Change log:

  • Support for a new PELE algorithm called Conformation perturbation
  • Support for the new Covalent docking simulation in PELE
  • Support for a new PELE flag called minimum steps
  • PELE version checker
  • Added clustering_filtering_threshold and plots_filtering_threshold to control filtering in Analysis
  • Improvements in the docs
  • Rotation scaling factor value is slightly lowered for induced fit
  • Minor fixes for PPP
  • Fix for saturated mutagenesis bug when equilibrating with adaptive
  • Fix for the site_finder randomization
  • Fix for the wrong simulation path when restarting
  • Other general minor fixes
Assets 2