Hello Kumaran-- > >> > >> May I know how far NEF(NMR Exchange > >> Format) support has been implemented in Xplor? Is it possible to > >> specify one NEF file containing different types restraints(NOE, angle, > >> hbond) instead of different .tbl files as an input ? > >> > > > > There are examples of reading NEF files in the egininput/nef directory > > and in the eginput/gb1_rdc/testNEF.py in the Xplor-NIH > > distribution. Feedback is welcome! > > > > Thanks Charles. I tested it and it works fine. If I understood it > correctly, those script you mentioned will generate a NEF output > file ( for data transfer/ deposition). My question is can I have a > script to generate .tbl files from NEF, so that I can plug this > script in as a first step in the pipeline then continue with > structure calculation and at the end use makeNEF.py to generate a > NEF output file. In a simple words does XPLOR support NEF input > file?
If you use NEF you shouldn't need .tbl files (although they can be created, if desired). The eginput/nef/test.py script reads only NEF files, while eginput/gb1_rdc/testNEF.py reads both NEF and XPLOR-format files so make a comparison. So for a structure calculation script, the energy terms can be set up as in these examples, but otherwise be the same as e.g. eginput/gb1_rdc/fold.py. I hope this helps-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
