Re: AMBER: tleap,xleap bond order for triple bonds

From: David A. Case <>
Date: Tue, 29 Mar 2005 20:43:39 -0800

On Tue, Mar 29, 2005, Ross Walker wrote:
> > I'm having a lot of trouble setting a triple bond in xleap

In addition to Ross Walker's suggestion, note that the the bond order is
not used for much of anything in leap. The appearance of the molecule in
the xleap window will change, but the underlying force fields supported by
LEaP have no notion of bond order.


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Received on Wed Mar 30 2005 - 05:53:00 PST
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