Hi all,
I want to make a restraint to a water molecule and have made some bond and
angle parameters to keep it in place but I have a problem to give the
correct argument for that specific water molecule. In my pdb it has residue
number 220(after having remade it with tleap so the N-terminal is correctly
numbered from 1) so I thought that I could make the bond like this
bond 3NKN.222.O 3NKN.214.MG
but this is apparently another water molecule because the minimisation
breaks down and I see a water molecule trying to go through a residue in
order to take place of the crystal water I want to keep - how can I make
sure it is the correct water molecule?
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Received on Sun Sep 19 2010 - 12:30:04 PDT
