AMBER Archive (2009)

Subject: Re: [AMBER] partial charges in Amber force field

• Previous message: Jose Borreguero: "[AMBER] why should one restrain the position of the counterions?"
• Maybe in reply to: Jihang Wang: "[AMBER] partial charges in Amber force field"
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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
> anywhere.
> 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

etc...

regards, Francois

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• Previous message: Jose Borreguero: "[AMBER] why should one restrain the position of the counterions?"
• Maybe in reply to: Jihang Wang: "[AMBER] partial charges in Amber force field"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]