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.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of David A. Case
Sent: Monday, August 11, 2008 4:41 PM
To: amber.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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Wed Aug 13 2008 - 06:07:30 PDT
