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User contributions for Phunt

Results for Phunt talk block log uploads logs

A user with 2,432 edits.

00:1200:12, 17 August 2020 diff hist +115 Mod:Hunt Research Group →HPC Resources current

07:2707:27, 16 February 2020 diff hist +207 Talk:Mod:Hunt Research Group/build freq →python script to build frequency file from optimisation output current
07:2507:25, 16 February 2020 diff hist +19 Talk:Mod:Hunt Research Group/extract energy →python script to print energies current

18:0818:08, 13 February 2020 diff hist +741 N Mod:Hunt Research Group/file move Created page with "==Moving large files, or directories around== *Use dropbox if they are not too large, otherwise *Use the "tar" command ::If you have not used this command before **practice**..." current
18:0418:04, 13 February 2020 diff hist +123 Mod:Hunt Research Group →Group Admin

13:5113:51, 4 February 2020 diff hist +2,148 N Mod:Hunt Research Group/MO energies Created page with "==python script to extract MO energies == <pre> #!/opt/local/bin/python3 # # get_MOenergy.py # # python3 script to # extract key data from gaussian log files for input int..." current
13:5013:50, 4 February 2020 diff hist +5 Mod:Hunt Research Group →Python and Python codes
13:4813:48, 4 February 2020 diff hist +138 Mod:Hunt Research Group →Python and Python codes

07:1907:19, 20 January 2020 diff hist +482 Mod:Hunt Research Group/MacPorts →MacPorts current

06:4606:46, 13 January 2020 diff hist +4 Talk:Mod:Hunt Research Group/extract energy →python script to print energies
06:4606:46, 13 January 2020 diff hist +170 Talk:Mod:Hunt Research Group/extract energy →python script to print energies
06:3706:37, 13 January 2020 diff hist +3 Talk:Mod:Hunt Research Group/build freq →python script to build frequency file from optimisation output
06:3506:35, 13 January 2020 diff hist +64 Talk:Mod:Hunt Research Group/build freq →python script to build frequency file from optimisation output
06:3506:35, 13 January 2020 diff hist +95 Talk:Mod:Hunt Research Group/build freq →python script to build frequency file from optimisation output
06:3406:34, 13 January 2020 diff hist −1 Talk:Mod:Hunt Research Group/build freq →python script to build frequency file from optimisation output
06:3306:33, 13 January 2020 diff hist +6,037 N Talk:Mod:Hunt Research Group/build freq Created page with "===python script to build frequency file from optimisation output=== *copy the code into a script called "energy.py" *to execute the script type "python build_freq.py file_nam..."
06:3006:30, 13 January 2020 diff hist +212 Mod:Hunt Research Group →Python and Python codes

12:0812:08, 12 January 2020 diff hist +40 Talk:Mod:Hunt Research Group/extract energy No edit summary
12:0812:08, 12 January 2020 diff hist +45 Talk:Mod:Hunt Research Group/extract energy →python script to print energies
12:0712:07, 12 January 2020 diff hist +2,329 N Talk:Mod:Hunt Research Group/extract energy Created page with "===python script to print energies=== *copy the code into a script called "energy.py" *to execute the script type "python energy.py file_name *this will print to terminal the..."
12:0512:05, 12 January 2020 diff hist +213 Mod:Hunt Research Group →Python and Python codes

13:2513:25, 8 January 2020 diff hist +395 Mod:Hunt Research Group/mac setup No edit summary current
13:1813:18, 8 January 2020 diff hist −2 Mod:Hunt Research Group/mac setup No edit summary

08:1208:12, 28 December 2019 diff hist +415 N Mod:Hunt Research Group/population Created page with "==Population and Charge Analysis== ===ESP charges=== *using chelpg ::the internal radii are not present for transition metals or heavy elements ::you need to specify these ::m..." current
07:4907:49, 28 December 2019 diff hist +113 Mod:Hunt Research Group →Gaussian General
07:4807:48, 28 December 2019 diff hist −1 Mod:Hunt Research Group →Solvation

14:1614:16, 24 December 2019 diff hist +79 Mod:Hunt Research Group →Key Papers, References and Resources

11:4311:43, 23 December 2019 diff hist −743 Mod:Hunt Research Group: Using SMD on ILs No edit summary
11:1811:18, 23 December 2019 diff hist −1 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][SCN]
11:1711:17, 23 December 2019 diff hist +4 Mod:Hunt Research Group: Using SMD on ILs No edit summary
11:1611:16, 23 December 2019 diff hist +24 Mod:Hunt Research Group: Using SMD on ILs No edit summary
11:1411:14, 23 December 2019 diff hist −326 Mod:Hunt Research Group: Using SMD on ILs No edit summary
10:5210:52, 23 December 2019 diff hist +1 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][XX]
10:5010:50, 23 December 2019 diff hist +797 Mod:Hunt Research Group: Using SMD on ILs →SMD input database
10:4410:44, 23 December 2019 diff hist −218 Mod:Hunt Research Group: Using SMD on ILs →How to simulate a generic solvent environment
10:3410:34, 23 December 2019 diff hist −6 Mod:Hunt Research Group: Using SMD on ILs →Types of SMD model
10:3410:34, 23 December 2019 diff hist −25 Mod:Hunt Research Group: Using SMD on ILs →How to simulate a generic solvent environment
10:3310:33, 23 December 2019 diff hist −1 Mod:Hunt Research Group: Using SMD on ILs →Note on parameters
10:3210:32, 23 December 2019 diff hist +41 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][XX]
10:2410:24, 23 December 2019 diff hist +431 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][XX]
09:5509:55, 23 December 2019 diff hist −28 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][XX]
09:5409:54, 23 December 2019 diff hist +1 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][NTf2]
09:1509:15, 23 December 2019 diff hist −379 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][XX]
09:1109:11, 23 December 2019 diff hist +2 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][OTf]
09:1009:10, 23 December 2019 diff hist −78 Mod:Hunt Research Group: Using SMD on ILs →[C4C1Im][OTf]

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