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Dear all,
especially at the beginning of model building and/or at low resolution
both Rfree and "-LL free" as reported in the refmac logfile show a
minimum at a some cycle before rising again.
I am certainly not the only one tempted to first run refmac with a large
number of refinement cycles, determine that minimum and rerun refmac
with ncyc set to that minimum.
Of course I want the resulting model and phases/map to be as close to
the what's in the crystal as possible in order to facilitate model building.
Is it therefore good practice to interrupt refmac wherever it finds a
minimum (if so, the minimum w.r.t. which number reported in the log-file)?
Thanks for everyone's opinion and experience,
Tim
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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