January 2013 - phenixbb - phenix-online.org

labelit distl_minimum_number_spots_for_indexing
by Christian Roth 22 Sep '15

22 Sep '15

Dear Phenix-Team I installed the latest nightly build 1.8-1069. I tried to index some diffraction images and to overwrite the minimum usable spots for indesing I tried the suggested command. However If I try this command, it seems that it does not exist. At least in the list of the possible distl commands it does not show up. Do I have to install some additional stuff or change some preferences to get this command? Best Regards Christian

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links in phenix summary
by Christian Roth 04 Apr '13

04 Apr '13

Dear all, thanks to the phenix team which helped me a lot to resolve all issues regarding the correct link definitions. I have summarised a few things which one might consider if nonstandard links are necessary. Try phenix ready set to get your links out of the pdb. Do not forget to change the possible LINKR to LINK! Inspect the links and decide if they are useful! Peptide links are automatically incorporated if residues are close (inspect geo file) Non standard peptide links could be created using using an now available alpha release script: elbow.ligand_linking model.pdb Inspect the generated cif file and correct angles and incorporate dihedrals and so on if necessary. Sugar links which exists in the mon_lib.cif should be incorporated using the apply_cif link option like refinement.pdb_interpretation.apply_cif_link { data_link = ALPHA1-4 residue_selection_1 = chain B and resname GLC and resseq 1 residue_selection_2 = chain B and resname GLC and resseq 2 } According to the link definition the C1 oxygen of the following sugar with the higher number must be removed. The automatic incorporation of sugar links will be probably soon available in phenix. Nigel is already working on this. If one want use hydrogens in the refinement, they have to be added previously with ready_set and afterwards the OH4 sugar hydrogen has to be removed before the refinement. For links with symmetry related atoms the symmetry operator must be included in a custom bond definition efinement.geometry_restraints.edits { bond { action = *add delete change atom_selection_1 = chain A and resname HEM and resid 154 and name FE atom_selection_2 = chain A and resname MTO and resid 155 and name O symmetry_operation = -x,y,-z distance_ideal = 2.2 sigma = 0.01 } } The operator can be obtained using iotbx.show_distances your.pdb > all_distances Search for keyword "sym" or from Coot clicking on the symm option. Coot print out the operator and the translation term separately. Both has to be merged in the final operator used in phenix! Christian

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install on ubuntu 12.04?
by Alastair Fyfe 19 Mar '13

19 Mar '13

Hi, I've installed previous phenix builds on ubuntu without problem, but with both 1.8.1-1168 and dev-1269 installers on 12.04, the command "./install --prefix=/home/afyfe" ends with "Error configuring: see /home/afyfe/phenix-installer-dev-1269/build-binary/intel-linux-2.6/svr/log/binary.log for details" and the tail of the binary.log file suggests: -- Creating files in build directory: "/home/afyfe/phenix-dev-1269/build/intel-linux-2.6" dispatcher_include_template.sh dispatcher_head.sh Please re-configure from scratch your cctbx_build:cd cctbx_build; /your/path/to/python ../cctbx_project/libtbx/configure.py [options] [modules] --- I don't see a cctbx_build directory under either the installer or destination directories. Any clues/suggestions? many thanks, Alastair

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Memory and CPU usage
by Jon Agirre 05 Mar '13

05 Mar '13

Dear community, I'm planning on buying a new macbook for my first abroad postdoc venture, and I'm currently trying decide what amount of RAM & CPU to choose. My question is a little bit intricate: is there any rule of thumb to estimate the needed RAM versus the number of input atoms for any particular refinement type? I'm planning on tackling some big (18,000 residues/asu) refinements but I don't have any estimation as to how many GBs of RAM they might require. The maximum amount of RAM I can install is 16GB, but it is a non-standard configuration that might void Apple's warranty. About the CPU: how scalable are typical phenix processes? Would it be sensible to invest in a quad-core machine with HT? In this particular case, and since HT would present 8 logical cores, would I get any speed up from launching phenix tasks configured for 8 processors instead of 4? Thanks in advance! Jon

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where is brute rotation output
by Ursula Schulze-Gahmen 18 Feb '13

18 Feb '13

Hi, Has anybody experience with the output from the brute rotation function. I ran this and it finished without complaints, but there are no output files ***.rlist or ***.sol in the directory. I cannot figure out why and how to continue now with the translation function. From the log file it seemed that there were peaks that could have been written out. Thanks for any help Ursula -- Ursula Schulze-Gahmen, Ph.D. Assistant Researcher UC Berkeley, QB3 356 Stanley Hall #3220 Berkeley, CA 94720-3220

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Problem getting Phenix and Rosetta working together
by Dale Tronrud 01 Feb '13

01 Feb '13

Hi, I would like to get mr_rosetta running on my CentOS 6.3 64 bit computer but I can't seem to get them connected. I'm probably doing something stupid/silly but I'm stumped. I've downloaded, installed and compiled rosetta3.4 in the folder /usr/local/rosetta3.4. There are a bunch of files in rosetta_source/bin and they are executable. However, typing the following commands shows my problem. [dale@athena tln]$ echo $PHENIX_ROSETTA_PATH /usr/local/rosetta3.4 [dale@athena tln]$ ls -l $PHENIX_ROSETTA_PATH total 156 drwxr-xr-x. 10 root root 4096 Mar 20 2012 Antibody drwxr-xr-x. 3 root root 4096 Jul 26 2011 foldit-3.4 -rw-r--r--. 1 root root 1115 Mar 25 2012 new_apps.note drwxr-xr-x. 25 root root 4096 Mar 20 2012 protocol_capture -rw-r--r--. 1 root root 460 Mar 25 2012 README.Copyrights -rw-r--r--. 1 root root 12 Mar 25 2012 README.version -rw-r--r--. 1 root root 3345 Mar 25 2012 release.note drwxr-xr-x. 19 root root 106496 Mar 25 2012 rosetta3.4_user_guide drwxr-xr-x. 9 root root 4096 Mar 25 2012 rosetta_database drwxr-xr-x. 61 root root 4096 Mar 20 2012 rosetta_demos drwxr-xr-x. 11 root root 4096 Jan 30 15:27 rosetta_source drwxr-xr-x. 7 root root 4096 Mar 27 2012 rosetta_tests drwxr-xr-x. 13 root root 4096 Mar 20 2012 rosetta_tools [dale@athena tln]$ phenix_regression.wizards.test_command_line_rosetta_quick Skipping phenix rosetta tests: rosetta build not available. I can try "mr_rosetta" itself but it just tells me that I need to set PHENIX_ROSETTA_PATH. What, in particular, is Phenix looking for to determine that Rosetta is installed? Dale Tronrud

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dzp
by Fumiaki Yumoto 31 Jan '13

31 Jan '13

Sent by iPhone

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January 2013 Computational Crystallography Newsletter
by Nigel Moriarty 31 Jan '13

31 Jan '13

Folks The latest edition of the Computational Crystallography Newsletter is available at http://phenix-online.org/newsletter The table of contents is listed below. Articles cctbx tools for transparent parallel job execution in Python. I. Foundations cctbx tools for transparent parallel job execution in Python. II. Convenience functions for the impatient. Short communications Phenix / MolProbity Hydrogen Parameter Update PSI SBKB Technology Portal: A Web Resource for Structural Biologists Fitting tips #5 - What’s with water FAQ - I'm seeing a lot of CIF files. Are they all restraints? Cheers Nigel -- Nigel W. Moriarty, PhD Building 64R0246B, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

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Hirshfeld (rigid bond) test
by amakal＠chem.uw.edu.pl 31 Jan '13

31 Jan '13

Good Morning, I have a question concering ADP-s analysis and validation. Thanks to the recent discussion on this list I learned about the tools for general ADP-s statistics and average B-factor plotting in PHENIX. Has anyone ever tried to similarly document/visualize the values of the Hirshfeld's rigid bond test for macromolecules, using phenix/cctbx tools? I know the Hirshfeld's can be calculated during phenix refinement (there is this rigid_bond_test keyword), but I would like to analyze the values for the final model... With regards, Anna Makal

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phenix.refine command line
by Simon Kolstoe 30 Jan '13

30 Jan '13

Hi guys, I'm just trying to install phenix on a students new macbook pro running OS10.8.2, and want to get phenix.refine working on the command line. I've put in: alias setphenix="source /Applications/PHENIX-1.8.1-1168/Contents/phenix-1.8.1-1168/phenix_env.sh" in the .bashrc which seems to execute OK (and already pointed the .bash_profile to .bashrc) however whenever I then type phenix.refine I get command not found. As this is the same setup that I have running on my own machine I am a bit confused as to what is happening! Thanks! Simon

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