Dear Chinthaka,
You can find various charge models for Ethanol in R.E.DD.B.
See for instance
http://q4md-forcefieldtools.org/REDDB/projects/W-10/
See below as well...
regards, Francois
http://q4md-forcefieldtools.org/REDDB/download.php
Search
-- R.E.DD.B. code (if known)
-- Molecule keyword
-- Molecule name x
-- Author lastname
-- Theory level/Basis set
Text Ethanol
Search... [Done]
Result(s) for search by Molecule name Ethanol
Project name Ethanol
Project code W-5
Project name Ethanol
Project code W-6
Project name Ethanol
Project code W-7
Project name Ethanol
Project code W-8
Project name Ethanol
Project code W-9
Project name Ethanol
Project code W-10
Project name Organic solvent
Example: http://q4md-forcefieldtools.org/REDDB/projects/W-10/
Project code W-46
Project name Organic solvent
Project code W-47
Project name Organic solvent
Project code W-48
Project name Organic solvent
Project code W-49
> I have to use certain concentration of ethanol/water mixture for my protein
> model. I couldn't find ethanol solvatebox in amber. so I randomly added
> desired number of ethanol molecules to a given box size (using packmol).
> But now the problem is when I add water solvatebox (tip3p), ethanols also
> consider as a part of the solute and count the distance for boundaries from
> ethanol molecules making the box size much larger which I do not want.
> Appreciate if any one can guide me to solve this problem. Thank you.
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Received on Tue Dec 18 2012 - 23:00:02 PST
