On Fri, March 28, 2008 10:13 am, Lucas Bleicher wrote: > Some time ago I've heard about the idea of proposing > an ensemble of models (as in NMR), instead of a single > model for x-ray crystallography structures. If I > remember correctly, this idea has been published > somewhere. Can anyone tell me what article is that? > > Lucas > > > Abra sua conta no Yahoo! Mail, o único sem limite de espaço para > armazenamento! > http://br.mail.yahoo.com/ >
The earliest I recall hearing about this from was W. F. van Gunsteren, where he used an ensemble average of ten chains instead of a a single atom chain with anisotropic Gaussian displacement parameters. Check out: P. Gros, M. Fujinaga, B. W. Dijkstra, K. H. Kalk, and W. G. J. Hol, Acta Cryst., B45, 488-499 (1989) Bernie
