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Sequential Fragments

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@carlesperez94 carlesperez94 released this 28 Jun 15:10
v1.1
acab342

In this new version of FragPELE we have solved some bugs presents in the very initial release and some new functions have been added.

Bugs solved:

  • We erased the extra unnecessary growing step at the end of the simulation.
  • The renaming system has been improved. Now allows sequential growing of fragments without any trouble.

News:

  • Sequential growing completely implemented.
  • Renaming. If you are not happy with the PDB atom names of your core, don't worry, you can rename them automatically with this function.
  • Initial testing system. Now you can run pytest to ensure that everything is correct before starting to run FragPELE in an example.
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