AMBER Archive (2004)

Subject: Re: AMBER: solvents reference.

From: David A. Case (case_at_scripps.edu)
Date: Fri May 14 2004 - 15:16:06 CDT

On Fri, May 14, 2004, Herbert Georg wrote:
>
> I'm interested in taking a look at the references of the solvents methanol,
> chloroform and N-methylacetamide provided in AMBER. I haven't found any
> reference in the manual or in the files in $AMBERHOME/dat directory.

I _think_ these are papers you want:

%A J.W. Caldwell
%A P.A. Kollman
%T Structure and properties of neat liquids using nonadditive molecular
dynamics: Water, methanol and N-methylacetamide
%J J. Phys. Chem.
%V 99
%P 6208-6219
%D 1995

%A P. Cieplak
%A J. Caldwell
%A P. Kollman
%T Molecular Mechanical Models for Organic and Biological Systems Going Beyond
the Atom Centered Two Body Additive Approximation: Aqueous Solution Free
Energies of Methanol and N-Methyl Acetamide, Nucleic Acid Base, and Amide
Hydrogen Bonding and Chloroform/Water Partition Coefficients of the Nucleic
Acid Bases
%J J. Comput. Chem.
%V 22
%P 1048-1057
%D 2001

...dac
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