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FragPELE 3.1.0 Release
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@martimunicoy martimunicoy released this 29 Jul 12:56
· 20 commits to master since this release
3.1.0
b922769
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Learn about vigilant mode.

Change log

  • Softcore protocol keeps charges constant in the scaffold for the first half of the growing steps.
  • New flag --keep_templates. When set it does not create and overwrite both, the scaffold and full-ligand templates.
  • PELE paths updated to 1.7.1 in MN.
  • Solvent OBC parameters automatically generated (to facilitate OpenFF simulations)
  • OFF flag: OpenFF currently working when running PELE >=1.7.1
Assets 2
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