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Published 20 hours ago • verified publisher icon marrink-lab

Edge Case Exclusion expansion incorrect

Open fgrunewald opened this issue 2 years ago • 2 comments

For some edge cases the exclusions are incorrectly expanded. I'm investigating

fgrunewald avatar Mar 22 '22 16:03 fgrunewald

So this is from our friends the virtual-sites again. Because VS construct edges from all the constituting atoms it creates artificially short paths between neighbors that otherwise wouldn't be connected.

fgrunewald avatar Mar 23 '22 09:03 fgrunewald

This is not really a bug but also something not so obvious. Virtual-sides make edges when the [edges] directive is given. This however screws with the exclusion algorithm when VS are involved if the VS is connected to all constituting atoms.

fgrunewald avatar Mar 24 '22 12:03 fgrunewald