Hi,
The reason for the rounding is because I was mimicking the example of
the 'mfpar' file in the Modelfree manual
(http://www.cumc.columbia.edu/dept/gsas/biochem/labs/palmer/software/modelfree_manual.pdf).
There the numbers are given to 3 decimal places. This may make a bit
of a difference in the optimisation, but I don't know if Modelfree
will accept higher precision numbers. To increase this number, it
will have to be thoroughly tested using Modelfree. It will involve
modifying the 'create_mfpar' method in the generic_fns.palmer module
(I'll be changing this one day soon from a class method to a module
function). This change, if it doesn't cause problems with Modelfree,
should go into the 1.3 line after approval.
Cheers,
Edward
On Jan 11, 2008 6:54 PM, Sebastien Morin <sebastien.morin.1@xxxxxxxxx> wrote:
Hi,
I used the palmer.py script to run ModelFree from within relax 1.2
(repository).
The value for the 15N gyromagnetic ratio in the file
'generic_fns/nuclei.py' is -2.7126e7.
However, in the 'mfpar' file created by the script 'palmer.py', the
value specified is rounded up (-2.713).
Is it something intended or should this be changed ?
Cheers
Séb
--
Sebastien Morin
Etudiant au PhD en biochimie
Laboratoire de resonance magnetique nucleaire
Dr Stephane Gagne
CREFSIP (Universite Laval, Quebec, CANADA)
1-418-656-2131 #4530
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Re: Precision with ModelFree (palmer.py)