Hi All
I have a solute+ions+water in truncated octahedron box and want to print coordinates for central box + replicating the box in three dimensions just once (preferably replicating box with waters and ions only not the solute). As truncated octahedron has 14 faces and so to achieve PBC just with imaging once in three dimensions would require 14 copies of same central box around it (in total 15 truncated octahedron boxes)
Is there any simpler way of doing this? It would be easy to think about rectangular box but as its a truncated octahedron it needs translations at some angles. Did not find it in ptraj.
best regards
JIom
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Received on Wed Apr 02 2014 - 14:00:04 PDT
