[Xplor-nih] Deviation from ideal geometry

[Charles at Schwieters.org]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1


Hello Léon--

> 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-----