Dear All, 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.
Many Thanks and Kind Regards Simon Skinner -- Simon P Skinner Protein Chemistry Group Leiden Institute of Chemistry, Universiteit Leiden Phone: +31 71 527 6089 / Fax: +31 71 527 4349 E-mail : skinnersp at chem.leidenuniv.nl
