<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">hi,<br>i am having trouble with simulated annealing and have finally got it <br>down to a test case that only takes 10 minutes to fail.<br> <br>using supplied phenix examples 1rxf.mtz and 1rxf_randomise.pdb <br>i can run the following command and it fails <br>in phenix1.6.2 but not in phenix1.5-2<br><br>the error is: <br>RuntimeError: Bond distance > max_reasonable_bond_distance: 52.1931 > 50<br><br>command line arguments:<br><br>phenix.refine 1rxf.mtz \<br> 1rxf_randomise.pdb wxc_scale=0.5 \<br> write_geo_file=False xray_data.low_resolution=60 \<br> disulfide_distance_cutoff=2.4
\<br> discard_psi_phi=False \<br> xray_data.high_resolution=5 \<br> strategy=individual_sites \<br> interleaved_minimization.number_of_iterations=2 \<br> main.simulated_annealing=true \<br> simulated_annealing.start_temperature=550000 \<br> simulated_annealing.cool_rate=450000 \<br> --overwrite \<br> --show-process-info \<br> > junk_cast2.log<br><br>should i stick with
1.5 for simulated annealing?<br>thanks<br>jpd<br><br><br></td></tr></table>