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21 - 40 of 45 search results for TALK:ZA31 24 / |u:wikis.ch.cam.ac.uk where 0 match all words and 45 match some words.

  1. Results that match 1 of 2 words

  2. CamCASP/Programming/7 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Programming/7
    6 Jan 2021: Energies in kJ/mol elst ind2C disp2C exch exind2C exdisp2C becke100.out -28.499 -10.832 -9.971 24.756 5.624 1.670 becke10.out -28.499 -10.829 ... 964 24.756 5.622 1.669 becke3.out -28.499 -10.829 -9.962 24.756 5.622 1.668.

  3. Intel Trace Analyzer and Collector - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Intel_Trace_Analyzer_and_Collector
    Navigation. Tools. This page was last edited on 13 May 2019, at 13:24.

  4. 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

  5. GMIN MOVES module - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/GMIN_MOVES_module
    Csw34 17:24, 14 April 2014 (UTC). Retrieved from "". Navigation menu.

  6. CamCASP/Notes/3 - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Notes/3
    6 Jan 2021: Step 0.75 B! Grid exp Colour-map 0 210 0.25 1 6 240 0.75 1 12 300 1.0 0 18 360 0.75 1 24 390

  7. https://wikis.ch.cam.ac.uk/ro-walesdocs/images/c/c7/OTV.prepin.txt

    https://wikis.ch.cam.ac.uk/ro-walesdocs/images/c/c7/OTV.prepin.txt
    3 Mar 2016: 1.608 117.636 42.409 -0.13223 23 C1 c B 22 19 14 1.445 121.657 165.337 0.90383 24 O1A o E 23 22 19

  8. REMD with AMBER - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/REMD_with_AMBER
    6 Jan 2021: Navigation. Tools. This page was last edited on 24 October 2008, at 13:48.

  9. Running a Go model with the AMHGMIN - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Running_a_Go_model_with_the_AMHGMIN
    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

  10. CamCASP/Interfaces - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Interfaces
    6 Jan 2021: ICUT=24 $END $SYSTEM MEMORY=220000 $END $GUESS GUESS=HCORE $END $DATA Ar in ArHF 86 functions, acpVDZ basis: monomer A, DCBS C1 Ar 18.0 0.0 0.0

  11. Using AMBER 14 on the GPU and compute clusters - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Using_AMBER_14_on_the_GPU_and_compute_clusters
    Navigation. Tools. This page was last edited on 13 May 2019, at 10:24.

  12. Removing minima and transition states from the database - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Removing_minima_and_transition_states_from_the_database
    6 Jan 2021: mp466 02:05, 24 October 2008 (BST). Retrieved from "". Navigation menu.

  13. STARTING INITIAL PATH JOBS WITH PATHSAMPLE - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/STARTING_INITIAL_PATH_JOBS_WITH_PATHSAMPLE
    pathdata:. GCORES '-c8'. SYSTEM X. EXEC /svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM. NATOMS 24. SEED 1.

  14. Global optimization of biomolecules using CHARMM - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Global_optimization_of_biomolecules_using_CHARMM
    0.00000 23 3 GLY H 3.90715 0.75613 0.00000 1 3 0.00000 24 3 GLY CA 3.92458 2.87358 0.00000 1 3 0.00000 25 ... 12 12 13 13 14 17 19 19 20 20 22 20 21 17 18 22 24 24 25 25 27 25 26 22 23 27 29 29 37 37 39

  15. Calculating rate constants (GT and fastest path) - CUC3

    https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Calculating_rate_constants_(GT_and_fastest_path)
    6 Jan 2021: 2100556 Dijkstra> MFPT for fastest path: A<-B value= 0.7030943368E25 B<-A value= 0.2425804971E-08 Dijkstra> rates without conditional probability: A<-B value= 0.1422284248E-24 B<-A value= ... 412234294.2 Dijkstra> rates with conditional probability: A<-B

  16. Removing minima and transition states from the database - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Removing_minima_and_transition_states_from_the_database
    mp466 02:05, 24 October 2008 (BST). Retrieved from "". Navigation menu.

  17. Submitting jobs, interactively or to a cluster queue system - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Submitting_jobs,_interactively_or_to_a_cluster_queue_system
    the shortest walltime is 24 hours on Volkhan). The third line tells PBS to execute commands from the current working directory from which you submitted the job. ... SBATCH -n 24 # # then # srun -N1 -n1 /sharedscratch/wales/PATHSAMPLE.pgi/PATHSAMPLE >

  18. Computing CHARMM FF energy using GMIN, MMTSB and CHARMM - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Computing_CHARMM_FF_energy_using_GMIN,_MMTSB_and_CHARMM
    0.0000000000 24 2 ALA HB3 4.4074251611 4.5080096993 1.2139617347 DIALA 2 0.0000000000 25 2 ALA C 5.7914561039 2.3986507715 0.0000000000 DIALA 2 0.0000000000 26 ... NGRP NST2 0 1 0 4 1 0 6 1 0 10 1 0 14 1 0 16 1 0 20 1 0 24 1 0 26 1 0 1!

  19. Notes on MINPERMDIST - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Notes_on_MINPERMDIST
    Notes on MINPERMDIST. From Docswiki. The subroutine that must not be named. Bringing of headaches. Bane of Friday afternoons. Mother of alignment algorithms. This page aims to collect useful information on how MINPERMDIST works to assist in the

  20. Connecting Sub-databases - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Connecting_Sub-databases
    00003_00303 670 811 connectlowest> Distance: 24.67395896. Error creating thumbnail: Unable to save thumbnail to destination.

  21. Adding partially finished OPTIM stationary points to a PATHSAMPLE…

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Adding_partially_finished_OPTIM_stationary_points_to_a_PATHSAMPLE_database
    Navigation. Tools. This page was last edited on 10 May 2019, at 18:24.

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