AMBER: tleap,xleap bond order for triple bonds

From: Stern, Julie <>
Date: Tue, 29 Mar 2005 17:49:38 -0500

Hello Ambers,
    I'm having a lot of trouble setting a triple bond in xleap
and tleap. I do a: bond ABC.1.C3 ABC.1.C4 "#"
and I either get a syntax error or an illegal bond order message.
My triple bond is adjacent to single bonds on both sides.

Has anyone had this difficulty and are there tricks to getting a
triple bond accepted?


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Received on Tue Mar 29 2005 - 23:53:01 PST
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