Re: [AMBER] Parametrizing charges for modified DNA bases

From: FyD <>
Date: Mon, 07 Dec 2009 20:31:02 +0100

Dear Bob,

You could use the R.E.D.-III.3 tools or R.E.D. Server/R.E.D.-IV

Tutorials are available .
See in particular:

And examples in R.E.DD.B.
A more complex case:

regards, Francois

> I would like to parametrize charges for DNA bases that contain some
> chemical modifications. The modifications are pretty simple and
> contain atom types that are already defined within the AMBER force
> field.
> In order to parametrize charges, however, I would like to follow the
> method used for the rest of the DNA bases. That is, I would like to
> fit the RESP charges to the bases while restraining the charges on the
> sugar group to certain values. That way, this base should be
> compatible with the rest of the bases in the AMBER force field. Is
> there software that will aid in this process?

AMBER mailing list
Received on Mon Dec 07 2009 - 12:00:02 PST
Custom Search