AMBER Archive (2006)

Subject: AMBER: About tleap

From: Varsha Goyal (vgusp_at_yahoo.ca)
Date: Thu Jan 12 2006 - 12:28:04 CST

Hello,
when i run tleap for a protein where i changed three
of HID redues and added one Zn ion, i am getting my
perturbed and unperturbed charge to be -2 and -4
respectively. I dont know which charge should i
consider for neutralizing my protein. I have read few
threads from mail archive but i don't want to do any
change in xleap system files itself.
Any comments or suggestion??
Thanks,
Varsha

        

        
                
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