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Hello Debora-- > I am using distance restraints with both upper and lower bounds, starting > from extended conformations of proteins ( 100-300 aas) and want to know > > 1. Can we also WEIGHT the distance restraints INDIVIDUALLY as well as set > the bounds ? ( or can we 'only' do this in the anneal program) > This is done on the level of the script. You may have different NOE objects (Python interface) or classes (old XPLOR interface) which have different force constants. A force constant is not specified in the restraint file. > 2. Can we set negative restraints? ( Or do we simply~ do this by setting > long range lower bounds) repulsive restraints are achieved by setting long lower bounds. > > 3. Is it better to use the anneal program to determine structures from > restraints rather than DG ? (we do have false positives ( not many ) and > the restraints are sparse, if that helps) > Please try anneal.py with the soft NOE potential. This should allow for a small number bad restraints. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk0GTcsACgkQPK2zrJwS/lasYwCeM/sarfxyvfkpVEKvCr/PF6e1 RtUAoIMnmzIvmpbzORpHimMWhowcBfzm =hhni -----END PGP SIGNATURE----- _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
