Hello Simon-- > > At present I have generated pdb, psf and par for PRE docking using spin > labels in 6 positions with four orientations for each. I have recently > attempted to utilise the same script for generation of the above files > for 9 spin labels. However, when I do so I am presented with a > parameter error, such that it cannot find a specific atom of 7th spin > label and therefore xplor terminates. I have not encountered this error > before using 6 positions and all I have done is to increase the total > number of spin labels and included the relevant mutation sites for xplor > to read. Is it possible that xplor cannot handle too many i.e. > 24 > spin labelled positions due to the number of coordinates being read in > and created at one time? I have further tried using 7 spin labels and I > am presented with the same error. >
Please send the error output, and we should get to the bottom of this issue quickly. I modified eginput/pre/refine/generate.py in the Xplor-NIH distribution to generate 9 tags, and that worked just fine. best regards-- Charles
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Charles Schwieters email: char...@schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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