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Hello-- > I have a question regarding the refinement of protein structures using > experimental pseudo contact shifts. I have downloaded the sample > calculation from the website: > > http://www.postgenomicnmr.net/SW/PARArestraints.html > > However, convergence of the tensor parameters is not reached when I run > the unmodified sample script. It appears as if only the first iteration > of the tensor parameters is performed. After the first iteration, the > tensor parameters remain approximately constant. The result of the > first iteration varies with the initial values of the tensor > parameters. This shows that convergence has not been reached after one > iteration. > To my knowledge that package is working correctly in Xplor-NIH-2.9.7. However, it was not written here at NIH, so I can't provide authoritative advice on this matter. I have CC'd the appropriate contact, and hope we hear from them shortly. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFBd7hePK2zrJwS/lYRAv7HAJwO0dab+uRwKh1FGXiiQk9LTmc+kwCfRPWw Mbxv9+ofXCAulZ7olNTqaSc= =UwY7 -----END PGP SIGNATURE-----
