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Hello Edward-- > > I am using refine.py to refine a structure in Xplor-NIH and submitted > the top 20 structures to the PSVS server for validation. The models > came back with a high MolProbity clash score (~51) indicating VDW > clashes. > I have heard of other reports of bad molprobity scores for structures which Xplor-NIH thinks are fine. Perhaps some of the atom radii need updating. If I can get some information about which atoms are clashing, I might be able to fix this. > > Powell::step: irregular exit: Line search abandoned: gradient may be > incorrect These messages are normal, and should not be of concern unless only a very small number of steps are being taken. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkpp7XQACgkQPK2zrJwS/lbg/gCeOCahKnvEwRNbOWrXz+cbJusa kqwAn2Qi63r4oWzGNyQxiRw8fccoB82q =JDRv -----END PGP SIGNATURE-----
