Hello Mehdi-- > > I ran pass2 and pass3 of PASD, the calculated structures did not > converge at the end of pass3. I checked the final NOE restraints > (created by convert_restraints_to_xplor.tcl). There are only a few > long range noes (for instance out of 235 restraints of 2D noesy only > three are long range). I also checked the converted shifts > assignments and peaks from xeasy format to xplor, all of the > assignments belonging to Pseudoatoms (for instance QD of Tyr or QD1 > and QG2 of Ile) are missing. I was wondering if I missed something > during conversion, and maybe I have to change the name of > pseudoatoms. >
Do the distnace restraints explicitly reference the pseudoatom names? If so, that is your problem, as they do not exist in the Xplor-NIH psf. best regards-- Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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