Re: To all relax developers: presenting relax at the ENC conference and preliminary BMRB NMR-STAR file creation for model-free results.Re: To all relax developers: presenting relax at the ENC conference and preliminary BMRB NMR-STAR file creation for model-free results.Hi, I don't think that all these models are currently required. They could be added once someone uses this - and develops the theory and methodology to use these, but for now, the BMRB probably only needs:
'{ }' .
'{S2}' .
'{S2, te}' .
'{S2, Rex}' .
'{S2, te, Rex}' .
'{S2f, S2, ts} .
'{S2f, tf, S2, ts}' .
'{S2f, S2, ts, Rex}' .
'{S2f, tf, S2, ts, Rex}' .
'{Rex}' .
The model-free models:
'S2s' .
'S2s and te' .
'S2s and Rex' .
'S2s, te and Rex' .
'Sf2, Ss2, and te' .
are simply the 2nd to the 6th entries from the top list (note the last one should be 'Sf2, Ss2, and ts'), so I don't think these are necessary. The top ones cover all combinations possible in relax, Dasha, and modelfree4. This is everything the theory allows (well parameters such as CSA, bond length, angle between CSA and dipole interaction, and maybe others could be added later), and is independent of the program used. The only thing to do with relax in the top list is the order and the curly brackets. Regards, Edward On Fri, Mar 13, 2009 at 5:15 PM, Eldon Ulrich <elu@xxxxxxxxxxxxx> wrote:
Hi,
Forgot to include the 'Model_fit' enumerations. I would prefer to go with
the strings as shown. Other formats like '000110' can be software version
specific and more difficult to track properly over long periods of time in
the BMRB archive.
Eldon
save__Order_param.Model_fit
loop_
_item_enumeration_value
_item_enumeration_description
'{ }' .
'{S2}' .
'{S2, te}' .
'{S2, Rex}' .
'{S2, te, Rex}' .
'{S2f, S2, ts} .
'{S2f, tf, S2, ts}' .
'{S2f, S2, ts, Rex}' .
'{S2f, tf, S2, ts, Rex}' .
'{Rex}' .
# The preset model-free models with optimisation of the CSA value are
'{CSA}' .
'{CSA, S2}' .
'{CSA, S2, te}' .
'{CSA, S2, Rex}' .
'{CSA, S2, te, Rex}' .
'{CSA, S2f, S2, ts}' .
'{CSA, S2f, tf, S2, ts}' .
'{CSA, S2f, S2, ts, Rex}' .
'{CSA, S2f, tf, S2, ts, Rex}' .
'{CSA, Rex}' .
# The preset model-free models with optimisation of the bond length are
'{r}' .
'{r, S2}' .
'{r, S2, te}' .
'{r, S2, Rex}' .
'{r, S2, te, Rex}' .
'{r, S2f, S2, ts}' .
'{r, S2f, tf, S2, ts}' .
'{r, S2f, S2, ts, Rex}' .
'{r, S2f, tf, S2, ts, Rex}' .
'{r, CSA, Rex}' .
# The preset model-free models with both optimisation of the bond length
and CSA are
'{r, CSA}' .
'{r, CSA, S2}' .
'{r, CSA, S2, te}' .
'{r, CSA, S2, Rex}' .
'{r, CSA, S2, te, Rex}' .
'{r, CSA, S2f, S2, ts}' .
'{r, CSA, S2f, tf, S2, ts}' .
'{r, CSA, S2f, S2, ts, Rex}' .
'{r, CSA, S2f, tf, S2, ts, Rex}' .
'{r, CSA, Rex}' .
# Warning: The models in the thirties range fail when using
# standard R1, R2, and NOE relaxation data. This is due to the extreme
flexibly of these
# models where a change in the parameter 'r' is compensated by a
corresponding change in the
# parameter 'CSA' and vice versa.
# Additional preset model-free models, which are simply extensions
# of the above models with the addition of a local tm parameter are:
'{tm}' .
'{tm, S2}' .
'{tm, S2, te}' .
'{tm, S2, Rex}' .
'{tm, S2, te, Rex}' .
'{tm, S2f, S2, ts}' .
'{tm, S2f, tf, S2, ts}' .
'{tm, S2f, S2, ts, Rex}' .
'{tm, S2f, tf, S2, ts, Rex}' .
'{tm, Rex}' .
# The preset model-free models with optimisation of the CSA value are
'{tm, CSA}' .
'{tm, CSA, S2}' .
'{tm, CSA, S2, te}' .
'{tm, CSA, S2, Rex}' .
'{tm, CSA, S2, te, Rex}' .
'{tm, CSA, S2f, S2, ts}' .
'{tm, CSA, S2f, tf, S2, ts}' .
'{tm, CSA, S2f, S2, ts, Rex}' .
'{tm, CSA, S2f, tf, S2, ts, Rex}' .
'{tm, CSA, Rex}' .
# The preset model-free models with optimisation of the bond length are
'{tm, r}' .
'{tm, r, S2}' .
'{tm, r, S2, te}' .
'{tm, r, S2, Rex}' .
'{tm, r, S2, te, Rex}' .
'{tm, r, S2f, S2, ts}' .
'{tm, r, S2f, tf, S2, ts}' .
'{tm, r, S2f, S2, ts, Rex}' .
'{tm, r, S2f, tf, S2, ts, Rex}' .
'{tm, r, CSA, Rex}' .
# The preset model-free models with both optimisation of the bond length
and CSA are
'{tm, r, CSA}' .
'{tm, r, CSA, S2}' .
'{tm, r, CSA, S2, te}' .
'{tm, r, CSA, S2, Rex}' .
'{tm, r, CSA, S2, te, Rex}' .
'{tm, r, CSA, S2f, S2, ts}' .
'{tm, r, CSA, S2f, tf, S2, ts}' .
'{tm, r, CSA, S2f, S2, ts, Rex}' .
'{tm, r, CSA, S2f, tf, S2, ts, Rex}' .
'{tm, r, CSA, Rex}' .
# Modelfree4 models
'S2s' .
'S2s and te' .
'S2s and Rex' .
'S2s, te and Rex' .
'Sf2, Ss2, and te' .
stop_
save_