I extract ligand ( that is heme for my system) and add oxygen to it.
then I optimized by Gaussian software and after that I add to protein.
yes, your talk is correct, tleap can't change coordination, but when I do
optimization, my structure was changed for that has overlap by protein.
Thanks, Dear Prof.
BW
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Received on Mon Nov 09 2015 - 00:30:03 PST
