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Proposed changes to backup and archiving - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Proposed_changes_to_backup_and_archiving6 Jan 2021: New backup system. I want to buy a new backup server with about 6Tb of space, move the backups onto that, and make them user-accessible. ... New archive system. The other two old backup servers would immediately be free for reuse. -
Other useful scripts - CUC3
wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Other_useful_scripts6 Jan 2021: a symbolic link to the file's new location and leaving all other files untouched. -
Debugging odd transition states in OPTIM - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Debugging_odd_transition_states_in_OPTIM6 Jan 2021: In order to do so, new OPTIM keywords, DEBUG, DUMPNEBEOS, and DUMPNEBXYZ need to be added to print the NEB interpolated energy and coordinates in the files neb.xyz.31267.<n>, -
Restarting a GMIN run from a dump file - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Restarting_a_GMIN_run_from_a_dump_file6 Jan 2021: DUMPINT 100 RESTORE GMIN.dump STEPS 15000 SAVE 100. The number of steps in the new data file should always be greater than in the original. ... In the new format, there is an extra line in the dump file which details the number of structures saved in the -
Using the implicit membrane model IMM1 - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Using_the_implicit_membrane_model_IMM16 Jan 2021: 1 2. New Terms in GMIN. Two new terms have been included for use with the implicit membrane. -
List of output files for PATHSAMPLE - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/List_of_output_files_for_PATHSAMPLE6 Jan 2021: odata.<n> -- OPTIM input file. odata.new.<n> -- files generated by OPTIM for restarting from that point (non-CHARMM varieties of OPTIM). -
CamCASP/Numerical - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Numerical6 Jan 2021: Aux basis: aTZ Basis type as indicated. New mid-bond set used: 3s3p3d2f1g. -
CamCASP/Releases - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Releases6 Jan 2021: 5.5-dev. Branched from trunk on the 25-Mar-10. New program: res2disp added. ... Kernel integrals constructed in CamCASP. New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. -
Environment modules - CUC3
wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Environment_modules6 Jan 2021: If you do module avail after loading the use.own module, you'll see there's a new section: /home/${USER}/privatemodules. -
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: First off back up the directory. The minima specified in files min.remove and ts.remove are removed and new files min.data.removed, ts.data.removed, min.A.removed,
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