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31 - 40 of 46 search results for TALK:ZA31 24 / |u:wikis.ch.cam.ac.uk where 0 match all words and 46 match some words.

  1. Results that match 1 of 2 words

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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 >

  11. 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!

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