Dear Colleagues,
I am trying to define parameters for a complex of three non-connected
residues that are coordinating a metal atom.
I have calculated the charges and used RESP fitting procedure for the
whole complex. How do I define the head and tail for each residue in
the complex. The whole complex has one common residue name.
Thanks a lot for your advice in advance!
Kind regards, Outi Salo-Ahen
--
Dr. Outi Salo-Ahen
Åbo Akademi University
Department of Biosciences, Biochemistry
Tykistökatu 6 A
FIN-20520 Turku
E-mail: outi.salo-ahen.abo.fi
Tel: +358-2-215 4009
Fax: +358-2-230 5018
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 20 2012 - 02:30:03 PST
