AMBER Archive (2005)

Subject: AMBER: position of protonation info from constant pH run

From: Kenley Barrett (kenley.barrett_at_gmail.com)
Date: Wed Jun 15 2005 - 20:27:44 CDT

Amber users,

I am doing a constant pH simulation in which I am titrating
histidines. I need to know if and how often they are protonated in the
delta and epsilon positions. Does anyone know how to extract this
information? The output file seems to tell only whether they are
protonated, and not in what position.

Thanks very much for your help.

Kenley
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu