> 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.
>
This is often related to a discontinuity or kink in the energy function
(which appears for example if you truncate the electrostatics or vdW
potential, or use a tolerance <> 0 for fcalc or relaxation matrix
calculations). Sometimes it helps to restart the powell minimization (i.e.
instead of doing 200 steps, do 5 times 40)
Michael.
