Dear AMBER users,
I was hoping that you could help me the following question about
preparation file for zinc ions:
The X-ray structure that I am going to simulate on includes zinc finger
motif, and the crystal gave the coordinates of the Zn atoms. I noticed
that the parameters for Zn(2+) have been included in parm99.dat. But I
guess that I need to make bond connection between zinc to sulfides in
CYS residues. Based on the tutorial of Plastocyanin/ion/water, the
bonding information should be included in preparation .in file
(coordinate matrix file). I wonder: (1) if such an input file of modified
CYS for zinc finger has been there that can be directly used? (2) If I
should create the file on my own, should I modify the input file for CYS by
filling the geometry based on the crystal structure? (3) What are the
values of charge for the zinc and sulfide atoms?
I appreciate your help.
Wen
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Received on Wed Jan 21 2004 - 22:53:01 PST
