It would be great if you could quote text without having symbols like
'= A 0' (without spaces) appear. Here's the GMAX info I see:
STEP ATOM
100 O4/1454
150 H4/1456
> Atom correspond to either H(H4) or O(O5) of OH or O(O4) of C=3DO.
I'd check the charges and vdw of all the atoms involved.
Bill
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Received on Sun Dec 06 2009 - 11:30:02 PST
