> Or, if you are feeling lucky, you can use the
> "add H and build" option in LEaP, starting from a structure that is missing
> protons.
Your luck may be pretty good if you can assign bond orders
(by multiple clicks on a bond) before doing this. Also you
can draw in an H and use 'build' to have the position set
(that's the option I was trying to describe before).
Note that, other than getting the chirality right, initial
H placement does not have to be very precise because the
force field takes over and does this immediately when you
apply it in minimization or dynamics.
Bill
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Received on Tue Apr 12 2005 - 17:53:01 PDT
