Respected Community,
I am trying to set up the QM/MM environment in my system using Quick with
Amber, which is an enzyme with Zn in its active site. But in assigning the
basis set, I need two types of basis sets: one for the protein residues and
one for the metal.How to do so and also how to treat the water molecules
surrounding them as they are interacting with both type of species. Your
Guidance will be very helpful.
thanks and regards
Kriti Shukla
Research Scholar
Department of Chemistry
Indian Institute of Technology, Kharagpur
India. 721302
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Received on Mon May 20 2024 - 05:00:02 PDT
