VMD-L Mailing List

From: Olaf Lenz (olenz_at_icp.uni-stuttgart.de)
Date: Wed Oct 09 2013 - 02:37:07 CDT

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Hi again!

Thanks to all that suggested a solution. Apparently, there is no
solution using selections, but only what I would probably call
"workarounds" using Dynamic Bonds or "measure contacts".

However, I now wonder what the keyword "exwithin" is actually good for.
As it works now, I believe that you can always replace a selection of

  exwithin <d> of <sel>

by the equivalent selection of

  not <sel> and within <d> of <sel>

isn't that true?

Therefore, I would suggest to modify the semantics of the keyword
"exwithin" such that it selects an atom if it is within <d> of *another*
particle of the given selection. Or would it make sense to introduce
another keyword?

Olaf

- --
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49-711-685-63607
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