Hey, I'm not going to defend MMFF94. "Jmol's implementation" *is* MMFF94,
by the way. 100%; no removal of the electrostatic forces. No missing
parameters. You should get identical results with other programs. Or
insignificantly different ones.
UFF does worse. (set forceField "UFF")
I suspect that cumulenes are pathological for a simple force field. Way too
long range. All you get are bond distances, angles, and dihedrals, van der
Waals, and electrostatics, right? That won't get you anywhere with allene.
Bob
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