Re: [AMBER] Constant pH MD simulation

From: Vinicius Wilian Cruzeiro <>
Date: Fri, 29 Oct 2021 15:24:22 +0000

Hello Divya,

The titratable residue names of these residues are CYS, LYS, and TYR. I suggest you also take a look at this nice tutorial:


Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro
From: Divya Rai <>
Sent: Friday, October 29, 2021 7:19 AM
To: <>
Subject: [AMBER] Constant pH MD simulation

Hello everyone,

I have been trying to carry out a constant pH MD simulation using AMBER 18
with the help of the "Amber Advanced tutorial 18" for the first time.
However, for my system I now need to titrate CYS, LYS and TYR residues and
for which I need to know the titrable residue name of each which is not
mentioned in the tutorial.
I'd really appreciate it if anyone could help me out with this.


*Divya Rai*

*Research Scholar*

*Department of ChemistryIndian Institute of Technology, Kharagpur*
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Received on Fri Oct 29 2021 - 08:30:02 PDT
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