Sorry I couldn’t find eginput/nef/test.py, which reads only NEF file. Is it included in standard distribution(v 2.46) or available only in dev version?
Thanks, Kumaran > On Feb 1, 2018, at 12:55 PM, Charles Schwieters <[email protected]> > wrote: > > > 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
