Hi,
One of our graduate students is reporting that Amber8 giving
bad angle energies when he has the combination of a equilibrium
angle theta0 of 180 degrees and the structure also at 180 degrees.
He states that the energies are OK if his structure is, say,
165 degrees with the same theta0. He legitimately has triple
bonds in his system.
I haven't checked this myself (yet) but am wondering if anyone
is aware of a glitch at angles of 180/180?
thanks,
jim
--
James W. Caldwell 650-724-5322
Department of Chemistry
Clark Center, S2.2, Rm S294
Stanford University
Stanford, CA 94305-5447
Received on Wed Apr 05 2006 - 23:50:01 PDT
