Hi again Matt-- > > Changing from > > protocol.loadPDB( glob.glob(inputStructures)[0] > > to > > protocol.initCoords(glob.glob(inputStructures)[0]) > > > was the fix I needed!
Excellent. > > If my collaborators want to try explicit solvent refinement I would > follow similar approach but use the wrefine.py script and use > parallhdg5.3.pro.new & topallhdg5.3.pro.new in /toppar/waterRef to > generate my cyclic .psf files? Yes. > Does the LtoD patch work for these force fields also? > Unfortunately, the necessary parameters are missing from that file as well. Please see https://nmr.cit.nih.gov/out/parallhdg5.3.pro.new for a fixed version. Of course, these updated files will be shipped with future versions of Xplor-NIH. Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
