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61 - 70 of 89 search results for TALK:PC53 20 |u:wikis.ch.cam.ac.uk where 0 match all words and 89 match some words.

  1. Results that match 1 of 2 words

  2. STARTING INITIAL PATH JOBS WITH PATHSAMPLE - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/STARTING_INITIAL_PATH_JOBS_WITH_PATHSAMPLE
    BFGSTS 2000 20 100 0.0001! CHECKNEGATIVE! ENDHESS. NOHESS. MAXTSENERGY 10.0D0. MAXSTEP 0.1.

  3. 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

  4. Global optimization of biomolecules using CHARMM - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Global_optimization_of_biomolecules_using_CHARMM
    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 ... NACC: acceptors 13 0 16 15 21 20 26 25 38 37 47 46 48 46 6!

  5. 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.

  6. Getting started with SLURM - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Getting_started_with_SLURM
    state. Here is an example PATHSAMPLE script that does this. #!/bin/bash #SBATCH --time=20:0:0 #SBATCH --job-name=PATHSAMPLE_LJ38 #SBATCH --ntasks=16 echo $SLURM_NTASKS > nodes.info srun ... We run PATHSAMPLE for 20 hours on 16 cores. SLURM is free to

  7. 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.

  8. Generating pdb, crd and psf for a peptide sequence - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Generating_pdb,_crd_and_psf_for_a_peptide_sequence
    WRITE PSF CARD UNIT 20 RDTITL> CLOSE UNIT 20 RDTITL> No title read. ... 15 15 17 17 18 17 19 19 20 19 21 19 22 36!

  9. 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

  10. If you lost file min.data, but still you have points.min - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/If_you_lost_file_min.data,_but_still_you_have_points.min
    Navigation. Tools. This page was last edited on 13 May 2019, at 10:20.

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

    https://wikis.ch.cam.ac.uk/ro-walesdocs/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)
    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!

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