From NWChem
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Just Got Here
Threads 2
Posts 3
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| 1:08:32 PM PDT - Mon, Jul 7th 2014 |
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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
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