Hi Edward,
Martin Tollinger will write an e-mail soon for the copyright issue, as
he just told me. Given that my Matlab files were all based upon code I
got from him, and that he had written with Nikolai, they should have
their names there.
In the meantime, Dominique is going to send you the MQ code. We have
tested it on our side with experimental data.
I have had a look at your thoughts about the joint fit of multiple data
in one of your previous detailed e-mails. I agree that this would be a
nice feature, but that some parts of it might take quite some effort.
Mathilde is going to leave soon to another lab, so we have to see
whether we have capacities to push these developments further. For us,
the first step is to get relax running and get familiar with it. In the
course of our projects, developing such tools, e.g. joint SQ and MQ
fitting, might turn out to be crucial, so we will probably end up doing
that at some point.
We have a routine now that jointly fits R1rho and CPMG data, so it would
be pretty straightforward for us to send that to you. It just calculates
a target function that consists of either the CPMG expression or the
R1rho expression. We now do it in a very clumsy way, so we explicitly
fix it such that, e.g. the first set of parameters in a list of fitting
parameters (for fmin or leastsq) is for R1rho, then then next parameters
are for CPMG at B0=600, then for CPMG at B0=700 etc. This is really
unelegant, as one has to respect exactly and precisely this order or
data. In addition, the function currently optimizes three residues at
the same time, so if fact the list of fit parameters is a very long and
unhandy combination of data types and residues numbers. This works for
this particular data we have at hand, but is far from being universal.
Making this a more universal thing would be much more complicated, and
you would probably be in a better situation getting it to run, as my
programming knowledge is not quite at your level, I believe.
Paul
--
Paul Schanda, Ph.D.
Biomolecular NMR group
Institut de Biologie Structurale Jean-Pierre Ebel (IBS)
41, rue Jules Horowitz
F-38027 Grenoble
France
+33 438 78 95 55
paul.schanda@xxxxxx
http://www.ibs.fr/groups/biomolecular-nmr-spectroscopy?lang=en
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