Hi pengfei,
I'm very grateful for your reply.
1.
>For this step, I think it is a problem met during adding the hydrogens. You can add the hydrogen first by using another tool
>and then based on that step to do the following modeling. I have changed that part in the script attached.
It worked.I uesd AmberTools to addHs.But you should change the pdb file a little,because MCPB automatically assign CYS to CYX and perceive residue setting to another residue name(such as HIS to HID ,CYS to CYM).
2.I get the same error when I changed the number of Cu .
I look forward to your reply.
Best wishes,
wjli
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jan 18 2015 - 03:30:02 PST
