Dear Charles Thanks so much for your message a few weeks ago - I only just got back to the problem.
I wonder if you could explain to me what you mean by "classes" ? in your reply to my question. I * think* you mean that I cannot enter force constants for individual restraints in the 'anneal.inp' files but can somehow use different NOE objects to achieve this Apols for the ignorant question , I am very new to these programs. Debbie On Mon, Dec 13, 2010 at 11:46 AM, <Charles at schwieters.org> wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > 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 > Xplor-nih at nmr.cit.nih.gov > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20110107/ebe0877a/attachment.html
