Do you use R.E.D.-I or R.E.D.-II ?
Could you do this ?
>From this PDB file, create a GAMESS geometry optimization input (same atom order
in the two files, see below) and run GAMESS opt. job _without_ R.E.D. You have
to provide the total charge of your molecule in this file...
Can you get the optimized geometry ? If yes send me this output and I will work
on your problem. Next week it is the ACS meeting, so I will not be a lot in the
lab...
regards, Francois
F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
--
http://www.u-picardie.fr/labo/lbpd/FyD.htm
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Received on Sat Mar 12 2005 - 17:53:00 PST
