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Powell minimization

Renaud renaud at titus.u-strasbg.fr
Wed Dec 4 04:53:31 EST 1996

                                Dear Ruth,

        I think this message means that you have reached a local energy
minimum. The search is abandoned when the norm of the gradient of Etotal
has become smaller than the TOLGradient value (probably the default value
in your case). Have a look to the evolution of grad(E) at the end of your
..out file.


                                Jean-Paul RENAUD
                        CNRS UPR 9004 Biologie Structurale
                                    B.P. 163
                                F-67404 Illkirch

>Dear X-Plor users,
>when I'm trying to minimize protein structures (models and NMR structures
>using constraints) some minimizations abort with the message 'line search
>abandoned'. Has anybody ever come across this? Any idea what's going wrong?
>the problem occurs with X-Plor 3.1 and 3.843.
>Thanks a lot in advance!
>Dr Ruth Boetzel
>School of Chemical Sciences
>University of East Anglia
>E-Mail: r.boetzel at uea.ac.uk

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