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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_database6 Jan 2021: mp466 02:05, 24 October 2008 (BST). Retrieved from "". Navigation menu. -
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. -
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 -
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. -
Notes on MINPERMDIST - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Notes_on_MINPERMDISTNotes 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 -
Connecting Sub-databases - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Connecting_Sub-databases00003_00303 670 811 connectlowest> Distance: 24.67395896. Error creating thumbnail: Unable to save thumbnail to destination.
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