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
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Received on Mon Mar 05 2012 - 09:30:03 PST
