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Mek-quake Queueing system - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Mek-quake_Queueing_systemThis can be reduced if we have problems. --Catherine 17:44, 24 August 2006 (BST). -
GMIN MOVES module - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/GMIN_MOVES_moduleCsw34 17:24, 14 April 2014 (UTC). Retrieved from "". Navigation menu. -
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_AMHGMIN1uama 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 -
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_clustersNavigation. Tools. This page was last edited on 13 May 2019, at 10:24. -
STARTING INITIAL PATH JOBS WITH PATHSAMPLE - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/STARTING_INITIAL_PATH_JOBS_WITH_PATHSAMPLEpathdata:. GCORES '-c8'. SYSTEM X. EXEC /svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM. NATOMS 24. SEED 1. -
Global optimization of biomolecules using CHARMM - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Global_optimization_of_biomolecules_using_CHARMM0.00000 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 -
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_databasemp466 02:05, 24 October 2008 (BST). Retrieved from "". Navigation menu. -
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_systemthe 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 > -
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_CHARMM0.0000000000 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! -
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_databaseNavigation. Tools. This page was last edited on 10 May 2019, at 18:24.
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