Hello,
Check the recent parameters for zinc from Kenneth M. Merz:
Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF)
Journal of Chemical Theory and Computation - Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF) (ACS Publications)
Enjoy!
Esra
On Wednesday, September 24, 2014 9:50 AM, Fonti Giulia <giulia.fonti.epfl.ch> wrote:
Hello!
I'm having problems with the parametrization of a Zn coordinated by 3 Cys and 1 His epsilon. After running T leap i had a residue charge of 0.76... I used Zaff. xml and Zaff.bcl to obtain the parameters , but i noticed that the total charge is not -1 (3 Cys +His+Zn) but 0.77. Could anyone tell me how to solve this problem for my system and where i could find the right parameters for the Zn ( i used Cy2, He1, Zn2 ).
Thank you so much
Giulia
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Received on Wed Sep 24 2014 - 07:00:04 PDT
