Re: AMBER: MD at different pH !!

From: Do Anh Tuan <>
Date: Sat, 06 Mar 2004 04:11:25 +0700

At 03:30 PM 3/5/2004 +0900, you wrote:
Hello Amber users,

I am wondering if AMBER could do MD at different pH conditions. Any
suggestions !!

You should calculate the charge of residues of protein firstly (Titra or 
WHAT IF program). Secondly, you will ran MD simulation with the charge of 
residues which has been modified at each pH condition.
Good luck,
Laboratory of Molecular Biotechnology - Collaborative Bioinformatics Lab.
University of Natural Sciences
Vietnam National University - Ho Chi Minh City
227 Nguyen Van Cu St., Dist. 5, HCM City, Vietnam
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Received on Fri Mar 05 2004 - 21:53:00 PST
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