AMBER: position of protonation info from constant pH run

From: Kenley Barrett <>
Date: Wed, 15 Jun 2005 20:27:44 -0500

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.

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Received on Thu Jun 16 2005 - 03:53:00 PDT
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