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Re: [ccp4bb]: Refinement using Refmac5
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Geoffrey,
> I am used to running model refinement procedures such as annealing,
> energy minimisation and water-picking in CNS. Would anyone be able to
> tell me the equivalent procedures in Refmac5 or other CCP4 programs,
> please?
Refmac5 itself does the whole restrained refinement thing rather nicely...
especially with data better than 2.5A. As far as I am aware, there is no
comparable annealing protocol available within ccp4...
As for water picking - ARP/wARP seems to do a rather good job... from ccp4i you
can automatically cycle rounds of water picking with rounds of refmac
refinement, which is rather nice...
Hope this helps...
Dave
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Dave Briggs
Bacterial Toxins Group http://www.cryst.bbk.ac.uk/~ebrig02/
School of Crystallography
Birkbeck College tel +44(0)207 631 6835
London, UK
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.....treading the fine line between pride and arrogance...
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