[phenixbb] real space refinement

Pavel Afonine pafonine at lbl.gov
Mon Jul 28 09:39:56 PDT 2014


It is unique in a sense that it is closest to Bob Diamond's original 
work (197?), and also it uses LS=SUM(rho_obs-rho_calc)**2, where 
rho_calc is resolution truncated analytical density function originally 
developed by Michael Chapman and published I guess in 1995.

More details:
http://phenix-online.org/presentations/latest/pavel_refinement_general.pdf
pages 37-40.

Pavel



On 7/28/14, 12:17 PM, Nathaniel Echols wrote:
> On Mon, Jul 28, 2014 at 12:12 PM, Tim Gruene <tg at shelx.uni-ac.gwdg.de 
> <mailto:tg at shelx.uni-ac.gwdg.de>> wrote:
>
>     - - Michael Chapman's RSRef
>     (http://www.sb.fsu.edu/~rsref/Distribution/software_distribution.htm
>     <http://www.sb.fsu.edu/%7Ersref/Distribution/software_distribution.htm>)
>
>
> Argh, forgot to mention this!  That's probably the closest analogue, 
> although I don't think it does local refinement (i.e. sidechain 
> fitting), does it?
>
> -Nat
>
>
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