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Hello Lqz-- > > I downloaded the newest xplor-nih edition (2.27), and installed > it. When running it, I found that it could read in the dani > parameters, but it did not do anything on it, for example, it did not > output any energy term contributed from dani. Does that mean the dani > was not implemented in the latest edition yet? Could I know how to > implement it manually? When searching on the xplor-nih website, I > could see that one of the post dated back to 2009 mentioned some brief > ideas on how to do that. Is that still valid? Thank you very much. > There is an example of the use of that term in eginput/T1T2/ in the Xplor-NIH distribution. Some more recent work might also be useful to you: Y. Ryabov, J.-Y. Suh, A. Grishaev, G.M. Clore and C.D. Schwieters, ``Using the Experimentally Determined Components of the Overall Rotational Diffusion Tensor To Restrain Molecular Shape and Size in NMR Structure Determination of Globular Proteins and Protein-Protein Complexes,'' J. Am. Chem. Soc. 131, 9522-9531 (2009). Y. Ryabov, G.M. Clore, C.D. Schwieters, ``Direct use of 15N relaxation rates as experimental restraints on molecular shape and orientation for docking of protein-protein complexes,'' J. Am. Chem. Soc. 132, 5987-5989 (2010). Example scripts from these works can be found in eginput/diffTens and eginput/relaxRatio, respectively. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk1BqSoACgkQPK2zrJwS/lYxswCfXgvJQ6Eu6jhNptisDzlEZgeg PgoAn2YF7F3mykSXGPmnrWrsi3/ye9RU =DRfc -----END PGP SIGNATURE-----
