[phenixbb] Refinement with new mtz.file

Nathaniel Echols nechols at lbl.gov
Tue Jul 22 08:38:08 PDT 2014

On Tue, Jul 22, 2014 at 7:35 AM, Morten Grøftehauge <
mortengroftehauge.work at gmail.com> wrote:

>  you can use that as restraint (constraint? I can never remember the
> difference).

See here: https://www.phenix-online.org/version_docs/1.9-1692.  Short
version: restraints keep parameters similar (or moving together),
effectively adding "observations"; constraints actually reduce the number
of parameters.  For example, the individual_sites and individual_adp
strategies in phenix.refine use restraints (on geometry and ADP
similarity), while the rigid_body and group_adp strategies use constraints
(treating groups of atoms collectively).

So yes, "restraint" is the correct term for the reference model feature.
 But it's amazing how often I see the terms confused in methods sections!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20140722/19797d69/attachment.htm>

More information about the phenixbb mailing list