From: Dr. Eddie (eackad_at_gmail.com)
Date: Tue Jun 12 2012 - 17:44:26 CDT
What is the best way to keep a protein inside a solvation box?
With wrapwater and wrapall on my protein still climbs out of the box
(presumably still experiencing solvation due to periodic boundary
conditions, but I can't be sure). I'd like the protein to stay in the box.
Should I fix one single atom in the protein? Is there a better way than
just making an enormous box?
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