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1 - 37 of 37 search results for TALK:PC53 20 |u:wikis.ch.cam.ac.uk where 0 match all words and 37 match some words.

  1. Results that match 1 of 2 words

  2. CamCASP/Bugs/7 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Bugs/7
    6 Jan 2021: Weight 5 improves matters, but weight 6 is needed to get sensible results: 20 20. ... Even with weight 6 there are some anomalous cases, especially O 20 20, but the absolute values are small.

  3. New project ideas - Raspberry Pi in the Chemistry Library

    https://wikis.ch.cam.ac.uk/library-pi/wiki/index.php/New_project_ideas
    6 Jan 2021: New project ideas. From Raspberry Pi in the Chemistry Library. Share your ideas for projects using Raspberry Pis here:. Retrieved from "". Navigation menu. Personal tools. Namespaces. Variants. Views. More. Search. Navigation. Tools. This page was

  4. AlaviGroup - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/AlaviGroup
    6 Jan 2021: Navigation. Tools. This page was last edited on 18 February 2008, at 20:02.

  5. Pgi64/8.0/1 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Pgi64/8.0/1
    6 Jan 2021: james 20:20, 17 January 2009 (GMT). Retrieved from "". Navigation menu. ... Navigation. Tools. This page was last edited on 17 January 2009, at 21:20.

  6. CamCASP/Bugs - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Bugs
    6 Jan 2021: Bug in type_operations.f90 FIXED. --ajs1 14:40, 20 October 2008 (BST). Retrieved from "". Navigation menu. Personal tools.

  7. Coulomb Integral - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Coulomb_Integral
    6 Jan 2021: And this isn't the case.). --james 20:02, 20 December 2006 (GMT). ... Navigation. Tools. This page was last edited on 17 January 2007, at 19:20.

  8. CamCASP/Bugs/2 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Bugs/2
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 October 2008, at 14:23.

  9. CamCASP/Bugs/1 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Bugs/1
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 October 2008, at 14:21.

  10. BookList - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/BookList
    6 Jan 2021: Navigation. Tools. This page was last edited on 6 November 2008, at 20:30.

  11. Talk:Catherine Pitt - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Talk:Catherine_Pitt
    6 Jan 2021: I wonder if this is why.--james 17:33, 20 March 2008 (GMT). ... time. --Catherine 09:20, 26 March 2008 (GMT). Cool. That solved that error.

  12. Perm-prmtop.py - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Perm-prmtop.py
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 August 2009, at 09:19.

  13. CamCASP/PFIT - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/PFIT
    6 Jan 2021: 20 2 0.002117 20 20 4 0.022862 Sites: a H1, b H1, c H1, d H2 Casimir-Polder integrals. ... 093199 20 20 0 0.001482 20 20 2 0.002117 20 20 4 0.022862.

  14. Lapack compilation - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Lapack_compilation
    6 Jan 2021: Navigation. Tools. This page was last edited on 25 July 2008, at 20:52.

  15. Tardis scheduling policy - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Tardis_scheduling_policy
    6 Jan 2021: Type 'showq' to see the sorted queue. Priority is currently: 20 ( personal fairshare result group fairshare result ) job expansion factor. ... These are based on how the machine was funded: the 'stuart' group (Stuart Althorpe's research group) gets 38%,

  16. CamCASP/Notes/1 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Notes/1
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 October 2008, at 16:41.

  17. If things go wrong... - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/If_things_go_wrong...
    6 Jan 2021: Navigation. Tools. This page was last edited on 8 August 2008, at 20:58.

  18. Converting between '.crd' and '.pdb' - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Converting_between_%27.crd%27_and_%27.pdb%27
    6 Jan 2021: Write the COOR array out in pdb format OPEN UNIT 20 NAME input.pdb WRITE CARD WRITE COOR UNIT 20 PDB CLOSE UNIT 20. ... Write the COOR array out in crd format OPEN UNIT 20 NAME input.crd WRITE CARD WRITE COOR UNIT 20 CARD CLOSE UNIT 20.

  19. General queueing problems - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/General_queueing_problems
    6 Jan 2021: What has annoyed me about nimbus is that it is supposed to be for running parallel jobs, yet whenever I submit something (usually 2-10 but sometimes up to 20 nodes,

  20. Talk:Mek-quake Queueing system - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Talk:Mek-quake_Queueing_system
    6 Jan 2021: Navigation. Tools. This page was last edited on 22 June 2006, at 09:20.

  21. Runtime diagnostics with ifort - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Runtime_diagnostics_with_ifort
    6 Jan 2021: There are so many compiling flags that it can be hard to use them effectively.--mp466 02:20, 30 March 2010 (BST). ... Navigation. Tools. This page was last edited on 30 March 2010, at 02:20.

  22. CamCASP/Programming/6 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Programming/6
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 April 2010, at 18:00.

  23. Compiling GMIN with CHARMM - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Compiling_GMIN_with_CHARMM
    6 Jan 2021: The CHARMM executable is /home/csw34/svn/CHARMM31/exec/gnu/charmm. install.com> Phase 3 completed. Tue Jul 1 20:46:11 BST 2008.

  24. Git-NECI - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Git-NECI
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 October 2009, at 14:08.

  25. CamCASP/Bugs/9 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Bugs/9
    6 Jan 2021: 05 -1699.21 -1668.20 E2ind,ex 1121.74 1642.95 1165.83 1144.55 E2disp,pol -2361.21 -2437.08 -2328.53 -2327.98 E2disp,ex 377.82 389.96 ... 4966.79 4966.79 4966.79 4966.78 4966.79 E2ind,pol -1699.22 -1668.23 -1699.22 -1668.20 -1668.20 E2ind,ex 1165.83

  26. Producing sexy ray-traced images - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Producing_sexy_ray-traced_images
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 May 2010, at 06:13.

  27. Producing a PDB from a coordinates and topology file - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Producing_a_PDB_from_a_coordinates_and_topology_file
    6 Jan 2021: Navigation. Tools. This page was last edited on 20 May 2008, at 16:20.

  28. SVN Page - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/SVN_Page
    6 Jan 2021: The range {2007-01-18}:{2007-01-20} thus includes all commits on the 18th and 19th, but none on the 20th. ... This function (in /.bashrc) gives the last 20 log messages and is much faster:.

  29. CamCASP/Programming/0 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Programming/0
    6 Jan 2021: Navigation. Tools. This page was last edited on 8 December 2011, at 16:20.

  30. CamCASP/Bugs/8 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Bugs/8
    6 Jan 2021: energy = -43327521.561670 CM-1 Nuclear --Nuclear energy = 43203892.974930 CM-1 E1 = 845.035154 CM-1 E2a= -1119.653037 CM-1 E2b= -1166.014566 CM-1 E3a= -20.753604

  31. Running a Go model with the AMHGMIN - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Running_a_Go_model_with_the_AMHGMIN
    6 Jan 2021: 1uama 1uama 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29

  32. CamCASP/Notes/7 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Notes/7
    6 Jan 2021: Navigation. Tools. This page was last edited on 17 March 2009, at 20:26.

  33. CamCASP/Programming/7 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Programming/7
    6 Jan 2021: Time: This calculation took 20 minutes (full properties) in CamCASP and 9 minutes in DALTON. ... 11h20m (Dalton direct, conv 10-7) PBE noAC ALDAX -6.563 -11.424 -25.981 20.223 9.529 2.092 -12.125 7.8% 11h45m 12h56m (Dalton direct, conv

  34. Visualising normal modes using VMD and OPTIM - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Visualising_normal_modes_using_VMD_and_OPTIM
    6 Jan 2021: csw34 20:27, 7 April 2009 (BST). Retrieved from "". Navigation menu. ... Navigation. Tools. This page was last edited on 7 April 2009, at 20:28.

  35. Finding an initial path between two end points (minima) - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Finding_an_initial_path_between_two_end_points_(minima)
    6 Jan 2021: 1000 MAXBFGS 0.8 BFGSMIN 1.0D-6 BFGSTS 500 20 200 0.01 100 NEWCONNECT 2 4 3.0 30.0 30 5.0 NEWNEB 5 600 0.1 DIJKSTRA

  36. Short 'sed' examples - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Short_%27sed%27_examples
    6 Jan 2021: add a blank line every 5 lines (after lines 5, 10, 15, 20, etc.) gsed '05G' # GNU sed only sed 'n;n;n;n;G;' # other seds.

  37. If you need to change the number of atoms (e.g. making a united-atom…

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/If_you_need_to_change_the_number_of_atoms_(e.g._making_a_united-atom_charmm19_.crd_file,_or_if_atoms_are_missing)
    6 Jan 2021: read the sequence from the PDB file READ SEQUence PDB UNIT 20 GENErate SETUP IC PURGE! ... read the coordinates from the PDB file READ COOR PDB UNIT 20 SELE ALL END CLOSE UNIT 20!

  38. Preparing an AMBER topology file for a protein plus ligand system -…

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Preparing_an_AMBER_topology_file_for_a_protein_plus_ligand_system
    6 Jan 2021: 614 29.813 13.829 1.00 0.00 ATOM 19 HZ1 LYS 2 48.594 30.403 12.569 1.00 0.00 ATOM 20 HZ2 LYS 2 47.324 ... R<CILE 385>.A<O 19> Added missing heavy atom:. R<CILE 385>.A<OXT 20> Added missing heavy atom:.

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