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Hello Rose-- > 1. While I am running nmr_torsion.inp , I am getting good results of the > structure without any violations and RMSD less then 1 for the backbone. > However, taking these data and using them in the sa.inp file leads to many > violation, why? and what can I do to improve it? > > 2. How can I add to the accept.inp file the constraint of energies of > the families of conformers besides the NOE and the dihedral angle? > I think you are referring to old files in the tutorial subdirectory of the Xplor-NIH distribution. It would be much easier to help you with more recent scripts, for instance anneal.py and refine.py in the eginput/gb1_rdc directory. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD4DBQFHvZ0CPK2zrJwS/lYRAh7iAJYhMrJehECXPhbSx5Oo7p0hOlOMAKCJrkjr YBwY3SrZm1icghwwdAof3Q== =dDQe -----END PGP SIGNATURE-----
