AMBER: Protonation states in Constant pH Simulations

From: Neil Bruce <>
Date: Wed, 16 Apr 2008 13:54:44 +0100

Dear Amber Users

I apologise if my question is answered in the manual, or elsewhere on
the reflector, but I am unable to find the information I need. The
manual states the state 0 corresponds to deprotonated ASP and GLU,
protonated LYS and TYR, and doubly protonated HIS residues. I was
wondering what protonation positions the other states of HIS residues
correspond to.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Fri Apr 18 2008 - 21:19:47 PDT
Custom Search