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 resp.in 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 esp.in 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,
Jones
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Received on Wed Oct 10 2007 - 06:07:24 PDT
