[AMBER] Alkali and Halide Monovalent Ion : paper

From: CHAMI F. <fatima.chami.durham.ac.uk>
Date: Mon, 5 Mar 2012 17:18:17 -0000

Dear Dr. Thomas E. Cheatham

I came across your article and I wonder if this new parameterization for Alkali and Halide Monovalent Ion has been implemented in the latest version of Amber ..I am currently using Amber 11 and Amber tools 1.4

I had issues with NaCl and KCL for concentration greater than 1 M and 0.5 M respectively. using TIP3P water model ..with Amber 9

Now I wish to rerun the same system but with the improved parameterization

many thanks
Fatima


Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly
Solvated Biomolecular Simulations
            In Suk Joung† and Thomas E. Cheatham, III*,†,‡,
            Department of Bioengineering, College of Engineering, and Departments of Medicinal Chemistry and of
            Pharmaceutics and Pharmaceutical Chemistry, College of Pharmacy, UniVersity of Utah, 2000 South 30 East,
            Skaggs Hall 201, Salt Lake City, UT 84112
            ReceiVed: January 8, 2008; ReVised Manuscript ReceiVed: April 30, 2008
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 05 2012 - 09:30:03 PST
Custom Search