Hello,
The LINMIN failure is well-documented in the archives. It means that the
line search couldn't find the proper direction to minimize, so it backed out
and restarted. Your better option is to use the xmin minimizer. It's
documented in the manual.
Good luck!
Jason
On Fri, Sep 17, 2010 at 10:01 PM, fancy2012 <fancy2012.yeah.net> wrote:
> Dear amber users,
> I have met a problem about nmode calculation. In some systems, the
> minimization failed, and the error showed like this ".... RESTARTED DUE TO
> LINMIN FAILURE ...
> ". But it is strange that some nmode calculations could be done
> successfully using the same parameters. Could somebody tell me how to figure
> it out? Any response will be highly appreciated!
> All the best,
> fancy
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Sep 17 2010 - 19:30:05 PDT
