> The best bet to get good input structure for a QM job is to (i) load
> an Amber force field (ii) edit a new empty unit (iii) create the
> structure using Select/Twist/Move/Erase/Draw (iv) add the hydrogens
> and build (v) delete unwanted hydrogens (many unwanted hydrogens are
> often added)The best bet to get good input structure for a QM job is
> to (i) load
> an Amber force field (ii) edit a new empty unit (iii) create the
> structure using Select/Twist/Move/Erase/Draw (iv) add the hydrogens
> and build (v) delete unwanted hydrogens (many unwanted hydrogens are
> often added) ...
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.
Bill
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Received on Mon Nov 07 2011 - 11:30:04 PST
