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PELE Platform 1.6 beta 5

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@martimunicoy martimunicoy released this 19 May 16:06
· 695 commits to master since this release
1.6.0b5
22e03de
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Learn about vigilant mode.

Change log:

  • Integrate peleffy and support OpenFF force fields
  • Add water sites analysis
  • Recover restart flag to allow the users to manually curate control files and use them in a new run
  • Support for the new equilibration mode flag of Adaptive
  • Fix problems with the box of the Out --> In package
  • Add user warnings to facilitate the system preparation
  • Other minor improvements
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