Dear Bill,
> If you tell leap which bonds are double and triple, it won't add
> extra H's. This is about the only place where bond order makes a
> difference in leap. Click on bonds in xleap to bump the order.
Yes - in the 'Draw' mode by successively clicking on a bond, one can
change the bond order - this also explains why there is this bond
order defined in the source code ;-)
I was used to define the atom types before using "Add H & Build" to
add the right number of Hs... But using the bond order is far faster:
this is excellent, thanks.
regards, Francois
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Received on Tue Nov 08 2011 - 01:00:02 PST
