Re: AMBER: RESP charges for charged species

From: FyD <>
Date: Wed, 17 Jan 2007 06:13:51 +0100

Quoting Michel Becker <>:

> I would like to derive RESP charges for an charged molecule but I am
> a bit suspicious whether I could obtain reasonable charges for
> charged species with this method at all
> Precisly I would like to derive charges for an quaternary amine. It
> would be very nice if someone of you could help me.

When you have charged species, you can try to start from the
corresponding whole molecule (I mean the geometry optimization step).
However, it is likely you will generate H-Bond because of this charge.
In this case, considering splitting your molecule into two fragments
might be a better approach.

regards, Francois

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Received on Wed Jan 17 2007 - 06:08:39 PST
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