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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. > > > > 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 > An example of using different force constants for different subsets of NOEs using the old XPLOR interface can be found in this script: eginput/rna_refi/rna_database_refine.inp (search for noe - there are two classes in this case) For an example in the Python interface, you can start looking at line 326 in eginput/pre/newRefine.py. There are two sets of NOES there, and they both are using a force constant (scale) of 1, but, those values can be easily changed. The introduction of multiple NOE force constants can be added to eginput/gb1_rdc/anneal.py in the same way by making modifications starting at line 141. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk0nTFsACgkQPK2zrJwS/lYYUwCfRLIm8eCQwV4T0mzCrmJHT1X1 BLUAn3VbxYq2eLupTNKiF6ZNBbJN1qPN =uy6i -----END PGP SIGNATURE-----
