Hi!
IIRC, the spin number is set according to information in the read pdb file.
So the @N of residue number 2 can have e.g. the spin number 18, and so on.
Where exactly does this number come from? And is there a way to rename the
spin_num to a value that corresponds e.g. to the res_num?
To me it seems more convenient to assign the same number to both spins and
residues, as every residue has only one backbone-N. With the somewhat
arbitrary spin number it's quite complicated to import external R1, R2
relaxation fits that do not take any spin information from a pdb file into
account. (I have a bunch of files I created for TENSOR and these do only
contain residue numbers.)
Any hints how to change that would be appreciated. I have no experience in
Python but have no problem to learn.
Cheers
Martin
--
Martin Ballaschk
AG Schmieder
Leibniz-Institut für Molekulare Pharmakologie
Robert-Rössle-Str. 10
13125 Berlin
ballaschk@xxxxxxxxxxxxx
Tel.: +49-30-94793-234/315
Büro: A 1.26
Labor: C 1.10
How to renumber spins in relax