AMBER Archive (2007)

Subject: AMBER: adding extra points to amber - how to?

From: Jones de Andrade (johannesrs_at_gmail.com)
Date: Mon Oct 08 2007 - 11:44:42 CDT

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu