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I've done some crude comparisons for a couple of different structures and ended up with differences in the range of ~1% between the programs. But during the comparison, the refinement protocol in CNS included minimization, b-group/individual and playing with no. of cycles (for same structure from Refmac minus TLS) before the program honed in on similar values.
I am not sure the rigid body refinement output in CNS (if that's what you meant) can be directly compared with Refmac output and 'might' explain the differences in the R-factors. Did you try some more refinement in CNS to see if the 5% difference decreases/disappears?
Someone pl. correct me if you think CNS rigid body equals (in theory/philosophy) Refmac refinement routine.
Raji [EMAIL PROTECTED] wrote:
*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** Hi All: I have two questions for the bulk solvent model: 1. Maybe I missed this in reading the manual, but in Refmac is there a way of inputting an mask to define the bulk solvent? Or it is always done automatically using the keyword SOLVENT? 2. Is the bulk solvent model in Refmac somehow different from that in CNS? For one of my low resolution data to 7A, the bulk solvent model in Refmac seems to behave much better than that in CNS. I only use rigid body refinement and there is no TLS refinement in Refmac. So in this case, maybe the major difference of R factor using these two programs would come from the bulk solvent models (maybe also the scaling of Fc to Fobs, or maximum likelyhood, etc.?). Anyway the R factors differ by 10% using the two different programs (40% in CNS vs. 30% in Refmac) when both have a bulk solvent model. If I turn off bulk solvent estimation in CNS, the R factor drops by 5% (i.e. now R=35% in CNS). Regards, Weikai
