AMBER Archive (2008)

Subject: RE: AMBER: NAB conjgrad returns error?

From: Carra, Claudio (JSC-SK)[USRA] (claudio.carra-1_at_nasa.gov)
Date: Mon Aug 11 2008 - 17:44:09 CDT

thanks Prof Case,
I had an error in my input file, now it seems working very well,
and thanks to Niel to have fixed the sff2.c file, now compatible with
bsc0.
sincerely
claudio

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of David A. Case
Sent: Monday, August 11, 2008 4:41 PM
To: amber_at_scripps.edu
Subject: Re: AMBER: NAB conjgrad returns error?

On Mon, Aug 11, 2008, Carra, Claudio (JSC-SK)[USRA] wrote:

> thanks a lot for your help, however, I still have some problems
> with the corrected sff2.c file. The job ends but the structure is
> not optimized and the thresholds are not reached.

You generally cannot start newton-raphson minimizations until you are at
a pretty low rms gradient, say 10**-5 or better. You many need to run
*lots* of conjugate gradient steps before switching over, and set a
much lower target rms gradient.

...dac

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