Hi, Following error is showing while adding water. Every command-line is as default except "ordered_solvent = True". I will appreciate your suggestions. "0.7 1.17367178905 0.7 1.2044634853 0.7 1.18455476555 0.7 1.21102571346 0.7 1.20890773595 0.7 1.23028004675 0.7 1.2017635385 0.7 1.2151128962 0.7 1.20672093638 0.7 1.17881942233 0.7 1.21258440895 0.7 1.21100112067 0.7 1.22101928156 0.7 1.20955876073 0.7 1.17722437184 0.7 1.19891104532 0.7 1.18433797592 Traceback (most recent call last): File "/wrkhuge/cci_apps/cci_apps_sources/phenix/phenix/command_line/refine.py", line 16, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/wrkhuge/cci_apps/cci_apps_sources/phenix/phenix/refinement/command_line.py", line 89, in run call_back_after_monitor_collect=call_back_after_monitor_collect) File "/wrkhuge/cci_apps/cci_apps_sources/phenix/phenix/refinement/driver.py", line 1121, in run call_back_after_monitor_collect = call_back_after_monitor_collect) File "/wrkhuge/cci_apps/cci_apps_sources/phenix/phenix/refinement/strategies.py", line 394, in refinement_machine log = log) File "/wrkhuge/cci_apps/cci_apps_sources/mmtbx/solvent/ordered_solvent.py", line 159, in __init__ use_kick_map = self.params.use_kick_maps).peaks_mapped() File "/wrkhuge/cci_apps/cci_apps_sources/mmtbx/solvent/ordered_solvent.py", line 334, in find_peaks log = self.log) File "/wrkhuge/cci_apps/cci_apps_sources/mmtbx/find_peaks.py", line 93, in __init__ crystal_gridding_tags = fft_map.tags() File "/wrkhuge/cci_apps/cci_apps_sources/cctbx/maptbx/__init__.py", line 152, in tags return crystal_gridding_tags(self) File "/wrkhuge/cci_apps/cci_apps_sources/cctbx/maptbx/__init__.py", line 158, in __init__ assert gridding.symmetry_flags() is not None" regards, Bishal Singh
Dear phenix users. I have a question regarding use of phenix.refine. We recently moved from Refmac to Phenix and found out that residues with occupancy 0.00 were refined by phenix.refine, whereas those residues set to q=0 in Coot were not refined in Refmac. How can we avoid refinement of those residue in phenix? During the refinement is quite convinient to keep residue with q=0, which can be included in the refinement upon map improvement. Thanks so much. Jose M Casasnovas
Hi Jose, occupancies of any atoms that have 0 values are not normally refined in phenix.refine. I'm not sure why they get refined in your case. Could you please send me your PDB file before and after phenix.refine refinement run, and also the exact command you used? Here are some details about occupancy refinement in phenix.refine: http://www.phenix-online.org/documentation/refinement.htm#anch20 Pavel. On 8/3/09 4:41 AM, Jose M Casasnovas wrote:
Dear phenix users.
I have a question regarding use of phenix.refine. We recently moved from Refmac to Phenix and found out that residues with occupancy 0.00 were refined by phenix.refine, whereas those residues set to q=0 in Coot were not refined in Refmac. How can we avoid refinement of those residue in phenix? During the refinement is quite convinient to keep residue with q=0, which can be included in the refinement upon map improvement.
Thanks so much.
Jose M Casasnovas
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participants (3)
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Bishal Kumar Singh
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Jose M Casasnovas
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Pavel Afonine