AMBER Archive (2009)
Subject: [AMBER] Influence about HIS-HIE-HIS-HIP
From: Rilei Yu (yulaomao1983_at_yahoo.com.cn)
Date: Wed Apr 29 2009 - 22:25:48 CDT
Dear amber users,
It is known that the default "leaprc" files assign the name HIS to HIE. I donot know wheather this change will introduce great influence to my MD simulation or not. You know an HIS is in the ligand binding pocket. So I believe there should be some influence to my protein complex simulation. Is there any tutorial than can guide me to assign the right from to the HIS. Namely, when will the HIS be use default form, and when will it be used as other forms such as HIP and HID?
I am really appreciated for your help!
AMBER mailing list