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AMBER Archive (2001)Subject: Re: adding water
From: Bill Ross (ross_at_cgl.ucsf.edu)
I was wondering how I can check the box of water that I am using for my
You could look at it in xleap or some other visualization program.
How can I figure out how many water atoms have been added?
% egrep thing file.pdb | wc -l
(count lines with 'thing')
% egrep thing1 file.pdb | egrep thing2 | wc -l
(count lines with 'thing1' and 'thing2')
% egrep thing1 file.pdb | egrep -v thing2 | wc -l
(count lines with 'thing1' but not 'thing2')
A look at how water is in your pdb file should suggest a strategy.
Bill Ross
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