Re: [AMBER] constant pH titration

From: Jason Swails <>
Date: Sat, 21 Apr 2012 10:08:17 -0400

On Sat, Apr 21, 2012 at 2:38 AM, Acoot Brett <> wrote:

> Dear All,
> If I want to do the constant pH titration by AMBER, in which file (*.in)
> should I add the residue titration state?

The process of running constant pH simulations is detailed in the manual
(there is a chapter devoted to it). It details changing the PDB to add the
titrating residues (e.g., ASP -> AS4, GLU -> GL4, and HIS -> HIP), and how
to use the program "" to build a constant pH input file. After
that, it's just like running a regular implicit solvent simulation.

> Is there any on-line tutorial or protocol on the constant pH titration by

Not yet. It's on the to-do list.


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Sat Apr 21 2012 - 07:30:02 PDT
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