[phenixbb] MR-SAD, SAD

[Francis Reyes]

Hi Tom,

How is the input MR model treated when computing the HL's for the substructure search? 

That is to say, how are errors in the MR solution taken into account or is the input model treated as being correct? 

Errors being: positional errors, or model incompleteness errors? 

Thanks,

F



On Jan 25, 2015, at 3:06 PM, Terwilliger, Thomas Charles <terwilliger at lanl.gov> wrote:

> If everything were ideal, then an MR solution, even if very distant and contributing very little phase information, should improve the Phaser identification of the sub-structure.  Therefore as you imagine, including it should have improved the situation.  In real life there is a lot of noise in the system, so small changes can sometimes make the difference between finding sites and not. Also the default parameters for Phaser sub-structure identification are not exactly the same for MR-SAD and for extreme defaults in autosol.