Re: AMBER: Cu++ and RED

From: FyD <>
Date: Sat, 12 Mar 2005 18:35:53 +0100

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

regards, Francois

  F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sat Mar 12 2005 - 17:53:00 PST
Custom Search