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,The attached file contains a draft of two saveframes and their tags for the RELAX output. I wanted to get this out quickly and will try to send a version with example values as soon as I can. For the order parameter saveframe, I hope the relationships between the tags and the values (descriptions) in the XML output are clear. For the '.model_fit' tag values like 'S2, te' including the quotes would be appropriate.
The ADIT-NMR deposition system on the BMRB website can be used to test the uploading of the RELAX output NMR-STAR files. Just, please do NOT click on the deposit button. I tried the test file and it was imported into the system successfully.
The two earlier e-mails are given below (I am not in the habit of hitting 'reply all'), but I think going with the information in the attached document may be the best at this point, but I am open to suggestions.
Eldon -------------------------------------------------------- Hi,You are correct that the original BMRB NMR-STAR was developed from reviews of published literature and discussions with Art Palmer many years ago. The world certainly changes. I wonder if it is worth redoing the NMR-STAR model almost from scratch? I would prefer taking this path myself, but will need considerable help from you, if possible. If something new is generated, I would like it to be general and not tied to on particular software package.
What do you think? Eldon Hi Edward,One method we have used in the past to model data that is highly related, but may have many different sources (derived using different software packages with different configuration parameters) is to create a table where one of the columns is the name of the value. This is far more flexible than the current situation with order parameters, where a specific tag is used.
An brief example in NMR-STAR speak might look something like this:
loop_
_Order_parameter_variable.name
_Order_parameter_variable.value
'Tau e' 10-6s
'Tau e err' 10-7s
stop_
The tag '_Order_parameter_variable.name' can be enumerated with a large
number of values and the enumeration can be left open so that new terms
can be accepted at the time of deposition and incorporated into the
'official' enumeration list later.
Cheers, Eldon
Attachment:
relax_example.doc
Description: MS-Word document