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Hello Andrew-- > > I am new to XPLOR-NIH (As well as > computation chemistry in general). I have three questions. I have been > attempting to run an experiment using the refine.py script. The type of > experiment I am attempting to run is thus: Begin from a starting structure > which is believed to be within 2-4 Angstroms RMSD from the actual structure, > and do a structure refinement using limited distance restraints, torsion > angle restraints, and chemical shift anisotropy restraints. Is this a > reasonable experiment to attempt with XPLOR-NIH? It is reasonable. One alternative you could use is to use the PosDiffPot/PosSymmPot (defined in refine.py), add it to potList and then refRMSD.setUpperBound(3) # keep heavy atoms w/in 3 angstrom of reference > The script I have currently > been using is posted below (I have lowered the starting temperature and step, > and attempted to comment out parts I do not believe I need.) Nothing obvious. I'll scan through output and run scripts complete w/all input files (sent to ftp://nmr.cit.nih.gov/pub/schwitrs/incoming/). > Are there any > glaring errors within? Lastly, my protein flies apart - is this being caused > by very limited restraints; would there be any way around that issue? > Perhaps- I don't know why this is occurring. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkpt+K0ACgkQPK2zrJwS/lZljQCdEu3MgkmcUB3Z1TayVRDieGwC F8cAoIjozdoJWuvjnaECFRrr1jhic0Qq =g5tb -----END PGP SIGNATURE-----
