AMBER Archive (2008)

Subject: AMBER: Protonation states in Constant pH Simulations

From: Neil Bruce (Neil.Bruce_at_postgrad.manchester.ac.uk)
Date: Wed Apr 16 2008 - 07:54:44 CDT

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.

Thanks

Neil
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