[phenixbb] convergence in Phenix real space refinement

Robert Oeffner robert at oeffner.net
Thu Oct 19 01:15:47 PDT 2023


Hi,

I'm curious to know when convergence has been obtained in 
phenix_real_space_refine. I see the number "moved from start" in the log 
file and assume that once it doesn't change much after several macro 
cycles then convergence has been obtained when refining a structure. 
True? What is that value based on, the RMSD between the initial 
structure and the final structure? I didn't find this documented in the 
2018 publication of the program.

Many thanks,


Rob



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