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Hello David-- > > Is there a way of implementing the systematic swapping of prochirals > (methylenes, methyls) during simulated annealing in Xplor-NIH? Some > structure calculation programmes such as ARIA-CNS have this > capability, but I wasn't sure about Xplor-NIH. I've been using sum > averaging up to now, but I was just curious if the swapping approach > could be used. > To my knowledge this is not implemented within Xplor-NIH, however it would not be difficult to code. I understand that it certainly can be useful to e.g. stereoassign peaks. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.11 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk2bHBYACgkQPK2zrJwS/lbsJwCfQ8tCyPzhCHUWA4n1CKZLvYbv CmYAn0IiKO3mTMOWfonWZAI5osJJejMc =V+tt -----END PGP SIGNATURE-----
