AMBER Archive (2009)
Subject: Re: [AMBER] partial charges in Amber force field
From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Mon Sep 28 2009 - 13:32:42 CDT
Dear Jihang Wang,
> I'm new to the Amber simulation package, but I've been using the parameters
> from Amber force field for a while. Recently, we are trying to compare some
> properties with nitrile groups (-CN) with parameters of different force
> fields. I went through the original papers of Amber force field and the
> parameter files downloaded from Amber website, I found all the other
> informations including Non Bond parameters, Angles, bonds, dihedral angles
> and so on. But I just couldn't find the partial charges on the CN group
> Could anybody please to help me out or just tell me where I should go to
> find it, since I may need this kind of info for other groups in the future?
> Thanks in advance and I appreciate all you help.
You could look in R.E.DD.B.
See R.E.DD.B. & "Download projects"
Result(s) for search by Molecule name nitrile
Project name Acetonitrile
Project code W-35
Project name Organic solvent
Project code W-46
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