Hi everyone,
I've been running a full_analysis script with relaxation data at two fields
(600 and 900MHz). The calculations with models I to IV run successfully.
However, the ellipsoid model does not converge even after 7 rounds and more
than one week of calculation time.
I checked the mailing list and found one similar situation that happened to
Sebastien (October 24, 2007. Vol.17 issue 8 ... Extremely long optimization
times). I followed the suggestion by Edward in order to change the
minimization protocol from "newton" to "simplex". The result is that after
two weeks and 27 rounds the model ellipsoid still does not converge, and with
each next round the minimization becomes slower and slower.
The protein is an homodimer of 36KDa. For the model free analysis I'm using
the pdb structure of the monomer (18KDa), and I might have wrong assigned
resonances.
I'm running relax 1.3.4 on 2 cores Intel(R) Core(TM)2 CPU, 6600 @ 2.4GHz, 4M
cache, and 4G ram.
Do you have any idea?. I'll appreciate any suggestion to follow with the
analysis.
Thanks
Daniel
Dr. Daniel Pérez
Institut für Molekularbiologie und Biophysik
Schafmattstrasse 20
ETH-Hönggerberg, HPK G 5
CH-8093 Zürich
Phone: +41 44 633 25 37
E-mail: daniel.perez@xxxxxxxxxxxxxxxx
Ellipsoid minimization does not converge