running QM/MM optimization


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Just Got Here
I think I've solved the problem. It appears there were some bad angle parameters in the segment file I created for one of the special residues. When those were corrected, the optimization worked fine with selection of mm. (I only caught this when I tried to run dynamics with the protein and that residue sparked an error.)

Thanks.

Sincerely,
Jerry Karp
Laboratory of Dr. David Cowburn
Albert Einstein College of Medicine