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CamCASP/Programming/7 - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Programming/76 Jan 2021: 75 -1922.50 200 60 -5523.13 4771.59 -1902.08 400 60 -5526.00 4773.06 -1904.50 Radial grid: default is 60. ... Given these results, I will make 200 the default angular grid in CamCASP. -
Common setup problem : No Frequency Warning - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Common_setup_problem_:_No_Frequency_WarningNATOMS 68 COPYFILES perm.allow min.in coords.prmtop coords.inpcrd COPYOPTIM DIRECTION BA CONNECTREGION 1 2 200 CONNECTIONS 1 ITOL 10.0D0 NOFRQS GEOMDIFFTOL 0.3D0 EDIFFTOL 1.0D-4 ... 0 NOCISTRANS DIJKSTRA EXP DUMPALLPATHS CHECKCHIRALITY EDIFFTOL 1.0D-4 -
Generating a GMIN Eclipse project - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Generating_a_GMIN_Eclipse_projectFixed line length (set it to something like 200 or so). -
CamCASP/Compilation - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/CamCASP/Compilation6 Jan 2021: to 'tab=$($ECHO "t")'. In line 200 or thereabouts, add "gfortran" to the linux and darwin complists. -
Using BHINTERP to find minima between two end points - CUC3
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Using_BHINTERP_to_find_minima_between_two_end_points6 Jan 2021: Take care to change path to executable file (if necessary), values of NATOMS and maxe (the second parameter in BHINTERP, it should/can be about 200 smaller than energies of both -
Using BHINTERP to find minima between two end points - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Using_BHINTERP_to_find_minima_between_two_end_pointsTake care to change path to executable file (if necessary), values of NATOMS and maxe (the second parameter in BHINTERP, it should/can be about 200 smaller than energies of both -
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 -
Finding an initial path between two end points (minima) - Docswiki
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Finding_an_initial_path_between_two_end_points_(minima)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 -
Relaxing existing transition states with new potential and creating…
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Relaxing_existing_transition_states_with_new_potential_and_creating_new_databaseodata.ts. DUMPVECTOR DUMPALLPATHS NOPOINTS NOHESS ENDHESS ENDNUMHESS MAXSTEP 0.1 TRAD 0.5 MAXBFGS 0.1 BFGSMIN 1.0D-7 PUSHOFF 0.1 UPDATES 200 STEPS 2000 BFGSSTEPS 30000 BFGSTS ... BFGSCONV 1.0D-7 UPDATES 200 STEPS 1000 BFGSSTEPS 30000 AMH. -
Relaxing existing transition states with new potential and creating…
https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php/Relaxing_existing_transition_states_with_new_potential_and_creating_new_database6 Jan 2021: odata.ts. DUMPVECTOR DUMPALLPATHS NOPOINTS NOHESS ENDHESS ENDNUMHESS MAXSTEP 0.1 TRAD 0.5 MAXBFGS 0.1 BFGSMIN 1.0D-7 PUSHOFF 0.1 UPDATES 200 STEPS 2000 BFGSSTEPS 30000 BFGSTS ... BFGSCONV 1.0D-7 UPDATES 200 STEPS 1000 BFGSSTEPS 30000 AMH.
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