- phenixbb - phenix-online.org

Parallelization for optimization of wxu/wxc?
by Schubert, Carsten [JRDUS] 29 Aug '11

29 Aug '11

Hi, I was wondering if the optimization of the xyz and adp target weight could be parallelized and take advantage of multi-cpu systems? On the project I am working on now, the refinement time increased ~5.4 fold when with active optimization of these weights. Are there any plans for that in the works? Cheers, Carsten

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symmetry related bond restraint
by Bryan Lepore 28 Aug '11

28 Aug '11

[ dev-837 ] I am trying to understand a symmetry operation from coot as it bears on phenix bond in the geometry restraints. in essence: in coot, origin-pre-shift is (-1 0 0) and the symmetry-related atom I want is Y,X,-Z + (0 1 1) however, the correct operation in phenix is Y,X,-Z+1 ... I suspect I simply do not understand the transformation. if i could at least confirm this math is correct, i'd appreciate it. -Bryan supplemental: * SG92 * apparently correct because the geometry checks fail otherwise * the scenario is similar to the thread linked below: http://www.phenix-online.org/pipermail/phenixbb/2010-April/015000.html * essentially a crosspost by me on coot the other day : https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=COOT;e45be09a.1108 * coot 0.6.2 rev-3562

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Recovering Autobuild from tty disconnect
by Francis E Reyes 27 Aug '11

27 Aug '11

Our job submission node disconnects 'idle' after 4 hours of inactivity. As most grid / autobuild jobs take about that long I end being disconnected while the grid jobs complete. [1] Screen is not an option since access to the job submission node is via a load balancer and none of the job submission nodes allow access unless you're coming from the load balancer . i.e. there's no way to get to original machine where your screen has been started [2] all processes are sent SIGKILL during this automatic logout preventing the use of nohup.. will background=True work? [3] In the meantime, is it possible to resurrect the current autobuild? I've got FINISHED in all the autobuild's submitted to the grid, but everytime I try to combine_only=True run=my_run_number, I start from the beginning (with submitting the autobuild jobs to the cluster) even when I've moved the best of each build into MULTIPLE_MODELS. Thanks! F --------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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occ are not zerp
by Kenneth A. Satyshur 27 Aug '11

27 Aug '11

I am running omit map on pdb file and I get Failed to carry out AutoBuild_build_cycle: Initial phenix refinement of AutoBuild_run_22_/edited_pdb.pdb with exptl_fobs_phases_freeR_flags.mtz failed...quitting... /usr/keck/u1/PriA/APS_Aug2011/phasing/AutoBuild_run_22_/LAST.LOG may have additional information... All occupancies in input PDB file are zero. yet CRYST1 85.433 85.433 111.682 90.00 90.00 120.00 P 32 SCALE1 0.011705 0.006758 0.000000 0.00000 SCALE2 0.000000 0.013516 0.000000 0.00000 SCALE3 0.000000 0.000000 0.008954 0.00000 ATOM 931 N ALA N 308 4.340 -30.086 -9.129 1.00 39.02 N ATOM 932 CA ALA N 308 4.553 -29.451 -10.458 1.00 38.92 C ATOM 933 CB ALA N 308 3.225 -29.326 -11.198 1.00 38.66 C ATOM 934 C ALA N 308 5.202 -28.079 -10.295 1.00 37.85 C ATOM 935 O ALA N 308 5.278 -27.555 -9.185 1.00 38.80 O ATOM 936 N ALA N 309 5.633 -27.505 -11.414 1.00 36.99 N ATOM 937 CA ALA N 309 6.216 -26.142 -11.498 1.00 37.18 C ATOM 938 CB ALA N 309 5.194 -25.019 -11.222 1.00 36.42 C ATOM 939 C ALA N 309 7.457 -25.985 -10.646 1.00 34.05 C ATOM 940 O ALA N 309 7.404 -26.148 -9.436 1.00 31.65 O ATOM 941 N ALA N 310 8.570 -25.673 -11.311 1.00 34.03 N ATOM 942 CA ALA N 310 9.883 -25.614 -10.696 1.00 34.33 C ATOM 943 CB ALA N 310 10.332 -24.166 -10.573 1.00 31.89 C ATOM 944 C ALA N 310 9.895 -26.350 -9.337 1.00 36.59 C ATOM 945 O ALA N 310 10.250 -25.773 -8.304 1.00 40.46 O ATOM 946 N ALA N 311 9.479 -27.623 -9.364 1.00 36.20 N ATOM 947 CA ALA N 311 9.321 -28.471 -8.174 1.00 33.93 C ATOM 948 CB ALA N 311 8.446 -29.664 -8.503 1.00 34.46 C ATOM 949 C ALA N 311 10.659 -28.948 -7.641 1.00 32.37 C ATOM 950 O ALA N 311 10.943 -30.156 -7.619 1.00 31.59 O ATOM 951 N ALA N 312 11.479 -27.982 -7.229 1.00 30.93 N ATOM 952 CA ALA N 312 12.821 -28.234 -6.694 1.00 30.94 C ATOM 953 CB ALA N 312 12.740 -28.872 -5.308 1.00 30.60 C ATOM 954 C ALA N 312 13.680 -29.080 -7.647 1.00 30.22 C ATOM 955 O ALA N 312 13.405 -29.148 -8.853 1.00 32.14 O ATOM 956 N PRO N 313 14.739 -29.702 -7.116 1.00 28.06 N ATOM 957 CA PRO N 313 15.519 -30.706 -7.852 1.00 27.14 C ATOM 958 CB PRO N 313 16.820 -30.771 -7.044 1.00 27.81 C ATOM 959 CG PRO N 313 16.871 -29.482 -6.264 1.00 28.11 C they don't look zero to me. anyone get this error? -- Kenneth A. Satyshur, M.S.,Ph.D. Associate Scientist University of Wisconsin Madison, Wisconsin 53706 608-215-5207

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Dealing with malformed ligand geometries in phenix.refine
by Francis E Reyes 27 Aug '11

27 Aug '11

Hi all I've got 3.0A data and I'm ending up with distorted ligand geometry in phenix.refine. The model is complete and fitting the ligand is the final step (refined with individual_sites and individual_sites_real_space as suggested by an earlier posting). I've tried with a wxc_scale of 0.001 and it still looks wonky (tetrahedral C's not being so, etc). My cif is coming from phenix's internal db. Any suggestions? F --------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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maybe not a phenix issue, but with mr_rosetta:
by Francis E Reyes 26 Aug '11

26 Aug '11

What exactly is the nature of the fragment files used for MR/rebuilding? I'm an RNA guy and may have to generate them myself for certain projects. F --------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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unstable phenix?
by Kenneth A. Satyshur 26 Aug '11

26 Aug '11

We are running phenix (743) on a RHEL5 dual quad, multithread, making a composite omit map pf a very large structure (750 AA) and the system keeps getting locked up. Have anyone else seen this type of problem? Does multiprocessing work well on RHEL or just FC versions? We needed to install the FC8 version (/phenix-1.7.1-743/build/intel-linux-2.6-x86_64) to get it to work. So maybe we are using the wrong version? Shoiuld I recompile it for our system? Why is the gui always open when we are running long jobs (many days)? We need to put this stuff in the background and log out so someone else can run. Should scripts be used instead of the gui? Great program but too unstable. kas -- Kenneth A. Satyshur, M.S.,Ph.D. Associate Scientist University of Wisconsin Madison, Wisconsin 53706 608-215-5207

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Weird Hydorgen refinement
by Yuri 24 Aug '11

24 Aug '11

Hi guys, I DEFINETELY ran refinement after I removed the hydrogens. My Rfree went up from 0.159 to about 0.167. Thanks for the tips. Ill give pdb.tools a try... -- Yuri Pompeu

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Reference model restraints in autobuild?
by Francis E Reyes 24 Aug '11

24 Aug '11

Hi all While it is possible to generate refinement parameters to pass into autobuild, how does one pass the reference structure into the autobuild jobs if one were to refine using geometry restraints from the reference structure? (command line autobuild) If I can't supply the reference pdb, is there a phenix cmd utility that'll spit out all the restraints given a pdb so I can supply them in the refinement parameters file? F --------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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Re: [phenixbb] Weird Hydorgen refinement
by Yuri 23 Aug '11

23 Aug '11

Hi Pavel, The pdb did have anisou records for H's. I believe that is because in some previous runs I had only selected chain 'A' - I left out "and not elemnt H" - which I believe caused the H's to get refined anisotropically. I am trying to get rid of the ANISOU records and Ill run refinement again. ps. I am getting ready to deposit the coordinates and I dont want to keep hydrogens in the model, how can I get rid of them? I ve been using pyMol to remove them, but pymol gets rid of all the info -including symmetry -that phenix adds... Thanks -- Yuri Pompeu

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