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
Jean-Paul RENAUD
CNRS UPR 9004 Biologie Structurale
IGBMC
B.P. 163
F-67404 Illkirch
FRANCE
>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!
>>Ruth
>>>Dr Ruth Boetzel
>School of Chemical Sciences
>University of East Anglia
>Norwich
>UK
>E-Mail: r.boetzel at uea.ac.uk
