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tdaff / automation

BSD 3-Clause "New" or "Revised" License
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Attachments over periodic boundaries are broken #42

Closed tdaff closed 12 years ago

tdaff commented 12 years ago

Original report by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

Groups attached where the hydrogen would be in a different periodic image end up all over the place so faps is unable to perceive the bonds later.

tdaff commented 12 years ago

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

pre-calculate attachemnt directions

closes #42