AMBER Archive (2004)

Subject: Re: AMBER: Problem with divcon - increasing MXATTS?

From: Kennie Merz (
Date: Wed Jul 14 2004 - 12:03:32 CDT

  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, 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

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