Hi Zhihong,
The N-state model using PCS and RDC data will soon be published in a
paper about lactose dynamics. The manuscript has been accepted. The
SI material contains the scripts used in the analysis, and the main
text a full description of what can be done and how this is a
multi-minimum problem that needs to be handled very carefully. Once
published online, hopefully in a few weeks, I will add the 2 scripts
used to relax. Note, you will have to be very certain of your
experimental uncertainties. You need to determine the experimental
errors very accurately - these appear to be more important than the
data itself in obtaining your final results (well, getting them wrong
is fatal). If you need these earlier, I can talk to the other authors
and see what we can do.
If you mean the absolute stereochemistry analysis
(http://dx.doi.org/10.1002/chem.201002520), have a look at the
stereochem_analysis.py sample script distributed with relax 1.3.10.
Regards,
Edward
On 25 April 2011 10:21, Zhihong Liu <zhihongliu.liu@xxxxxxxxx> wrote:
Hi, Edward
I'm trying to find a proper script in your newest relax release(1.3.10)
to calculate the N-states model dynamics. The PCS and RDC data come from
the paramagnetic lanthanide ion center. I checked the "sample_scripts" fold
and found the only possible one is the "N_state_model.py", which is too
short to run any calculation. Can you give me a example to do this kind of
calculation? Thanks!
best
zhihong
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Re: Scripts for the N-states model dynamics with PCS and RDCs!