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ABFEs: check if user supplied restraint is suitable

Open IAlibay opened this issue 8 months ago • 0 comments

When passing user selections for restraint atoms, we should check that they are sensible.

This includes:

  • Does the selection satisfy our checks for that restraint.
  • Does the selection include sensible atoms (i.e. not a water or ion).

IAlibay avatar Mar 11 '25 10:03 IAlibay