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Hi-- > We are trying to incorporate multiple dipolar coupling constraints into our > structure calculations using xplor-nih. We have a sample input file for > xplor-nih that has a few force constants (CACO, NCO, HNC, CH) that appear to > be scaled relative to the N,NH force constant (for example, $k_sani_CACO = > 0.035*$ksani), but we are unclear about where these force constant estimates > come from, and how to estimate the missing ones (in particular, HNCA). Any > help in this regard would be most appreciated. > This scaling factor takes into account the different gyromagnetic ratio and bond distance dependence, relative to HNH. The exact formula (and numbers) can be found in scale_toNH in the python/rdcPotTools.py file -- if you can read Python. Please let me know if you require further assistance here. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQE/EyRGPK2zrJwS/lYRAgPYAJ4sZuqbm4vFJEOk5R5UGfMI4DACRgCePh+F GCWI449TiUTBDVcT03ioI2E= =2CJ6 -----END PGP SIGNATURE-----
