Dear users,
I have a metalloenzyme.
1-) I must conduct the geometry optimization using the ONIOM method and the B3LYP/6-31g(d):AMBER level of theory. Therefore I have to use Gaussian software?
2-) I want to charges of residues bound to metal and metal in active site at HF/6-31g(d) level of theory using the RESP procedure. Can I do it using AMBER? Which tool(s) should I use? And can you suggest me a tutorial?
Thanks in advance
Ahmet Yıldırım
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Received on Mon Apr 21 2014 - 09:00:02 PDT
