AMBER: adding extra points to amber - how to?

From: Jones de Andrade <>
Date: Mon, 8 Oct 2007 13:44:42 -0300

Hi all.

I would like to ask how may I proceed in order to include extra points in a
resp charge fit. I'm quite interested in doing so, and expect that it can be
easilly done if I remember properly some papers which included lone electron
paitrs in the parametrization.

But I'm not quite sure about how to do it, specially because I don't know
how to deal, for example, in the file: it has the Z of the atoms in
the input, so how can I deal with a "lone pair" or anny "dummy site"?

I guess the file would only need the inclusion of the extra
coordinates in it's first section after translation from the .dat file, is
that correct?

Thanks a lot to everybody in advance.

Sincerally yours,


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Received on Wed Oct 10 2007 - 06:07:24 PDT
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