> I would like to unsolvate already solvated=2C EM-zed protein.
Easiest way I know is
% egrep -v WAT solvated.pdb > unsolvated.pdb
This removes all lines containing WAT. If you want to get rid of
ions too, and your ion is Na,
% egrep -v 'WAT|Na' solvated.pdb > unsolvated.pdb
> I am thinking to do it in xleap=2C but don't know how.
xleap is not designed for it.. manual deletion of each water
is the only way I know.
Bill
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Received on Tue Feb 23 2010 - 22:00:02 PST
