Hi Edward,
Thank you very much for your suggestions. I will check all the values
of 'Infinity' and 'NaN' in the DC file, and try to run Relax again. It
seems that it will take a long time, even if the first step, Model I
'local_tm' is optimised under dauvergne_protocol.py. Thank you.
Regards,
Mengjun
Quoting Edward d'Auvergne <[email protected]>:
Hi Mengjun,
This bug has now also been resolved. See my instructions at
http://thread.gmane.org/gmane.science.nmr.relax.devel/3803/focus=3810
for obtaining the fixes. The problem is that some of your Bruker DC
files have values of 'Infinity' and 'NaN' which was not handled by
relax. You should carefully check what that data is as this seems to
indicate that there is some processing problem. I have nevertheless
modified relax to check for these values and deselect any spins with
infinite relaxation rates.
Regards,
Edward
On 2 April 2013 12:10, Edward d Auvergne
<[email protected]> wrote:
Update of bug #20683 (project relax):
Category: relax sample scripts => relax's source code
Status: None => Confirmed
Operating System: Microsoft Windows => All systems
Summary: relaxerror in dauvergne_protocol.py =>
relaxerror in
dauvergne_protocol.py - relaxation rates of infinity from the
Bruker Dynamics
Centre.
_______________________________________________________
Follow-up Comment #1:
The problem is that these Bruker Dynamics Centre files containing
many values
of 'Infinity' and 'NaN'. This is killing relax.
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?20683>
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