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Hello L?on-- > One quick question from a NMR newbie. > How do you guys calculate the "deviations from the ideal geometry", for > a set of obtained pdb's?. Does the xplor-nih scripts calculate this? > The output of Xplor-NIH does contain some metrics- look at violations of the BOND, ANGL, DIHE and VDW terms. Howeverm it may be best to use an independent program, such as WhatIF for these calculations - as an independent check. If there are large discrepencies between the two programs, we'd like to know about it. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFHARupPK2zrJwS/lYRApI1AJ9hf7lsW3neoVwx/tdeS7X9UcNleQCdHzm7 8puMmVDCX1WOBmHSJGPbvxg= =OiHe -----END PGP SIGNATURE-----
