Re: AMBER: Problem with divcon - increasing MXATTS?

From: Kennie Merz <merz.psu.edu>
Date: Wed, 14 Jul 2004 13:03:32 -0400

Hi,
  You need to find where the keywords are defined for AnteChamber. For
the QM/MM code they are in the keyword file, but for Antechamber I am
not sure. Anyone on the list know how to change the keywords for
DivConLite in AnteChamber? LBFGS is a limited memory BFGS and works
quite well and avoids the MXATTS problem. Kennie




On Jul 14, 2004, at 12:45 PM, steven.j.enoch.gsk.com wrote:

>
> Kennie,
>
> I don't quite understand how I implement the 'OPT=LBFGS' option, if
> you could explain to me how to use it I would be very grateful!
>
> Many Thanks
>
> Dr Steve Enoch
> GlaxoSmithKline
> UK
Professor Kenneth M. Merz, Jr.
152 Davey Laboratory
Department of Chemistry
The Pennsylvania State University
University Park, Pennsylvania 16802

e-mail: merz.psu.edu
http: http://merz.chem.psu.edu
QBio DB: http://qbiodb.chem.psu.edu

Phone: 814-865-3623
FAX: 814-863-8403
Cell: 814-360-0376


-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jul 14 2004 - 18:53:01 PDT
Custom Search