[phenixbb] simulated annealing
jp d
yoyoq at yahoo.com
Fri Jun 18 17:05:04 PDT 2010
hi,
i am having trouble with simulated annealing and have finally got it
down to a test case that only takes 10 minutes to fail.
using supplied phenix examples 1rxf.mtz and 1rxf_randomise.pdb
i can run the following command and it fails
in phenix1.6.2 but not in phenix1.5-2
the error is:
RuntimeError: Bond distance > max_reasonable_bond_distance: 52.1931 > 50
command line arguments:
phenix.refine 1rxf.mtz \
1rxf_randomise.pdb wxc_scale=0.5 \
write_geo_file=False xray_data.low_resolution=60 \
disulfide_distance_cutoff=2.4 \
discard_psi_phi=False \
xray_data.high_resolution=5 \
strategy=individual_sites \
interleaved_minimization.number_of_iterations=2 \
main.simulated_annealing=true \
simulated_annealing.start_temperature=550000 \
simulated_annealing.cool_rate=450000 \
--overwrite \
--show-process-info \
> junk_cast2.log
should i stick with 1.5 for simulated annealing?
thanks
jpd
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