AMBER Archive (2009)

Subject: Re: [AMBER] method used to determine partial charges?

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu Oct 01 2009 - 17:18:01 CDT

> I could not find the partial charges in some organic molecules,
> for example, the nitrile group (-CN)

If this is not a residue in the dbase, there wouldn't be charges
for it per se. If it is a substituent of other residues, you
could see how the charges vary per residue (I'm not a chemist,
so not sure what you expect).

Bill

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