User contributions for Dv4018
26 November 2019
- 13:3313:33, 26 November 2019 diff hist +1 Mod:Hunt Research Group No edit summary
- 13:3213:32, 26 November 2019 diff hist +775 Mod:Hunt Research Group No edit summary
- 13:2913:29, 26 November 2019 diff hist 0 Mod:Hunt Research Group/Chemshell:Chemshell: Mulliken No edit summary current
- 13:2913:29, 26 November 2019 diff hist +666 N Mod:Hunt Research Group/Chemshell:Chemshell: Mulliken Created page with "When analysing QC optimisation results, it may be useful to compute Mulliken charges and/or perform an AIM analysis of the final structure. To do so, you have to perform a nor..."
- 13:1213:12, 26 November 2019 diff hist +683 N Mod:Hunt Research Group/Chemshell:Chemshell: Visualising trajectories with VMD Created page with "Every time you run an optimisation with Chemshell a number of file will be crearted in the directory where the inputs are. Among these, the "path" files allow you to visualise..." current Tag: Visual edit: Switched
- 12:4212:42, 26 November 2019 diff hist +4,787 N Mod:Hunt Research Group/Chemshell:Chemshell: QM/MM Single Point and optimisation Created page with "To run a QM/MM computation we need do modify our .py file and define a new theory variable for the QM computations required. The .pun file will be the same we used for the MM..." current
- 12:4112:41, 26 November 2019 diff hist +19,616 N Mod:Hunt Research Group/Chemshell:Chemshell: QM/MM Single Point and optimisation inputs Created page with "Choose a name for each file and then insert it where needed in the .py file. The .pun file: <pre> block = fragment records = 0 block = title records = 1 Built with Pack..." current
14 November 2019
- 14:2414:24, 14 November 2019 diff hist −1 Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation No edit summary current
- 14:1514:15, 14 November 2019 diff hist +12 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary current
13 November 2019
- 22:0122:01, 13 November 2019 diff hist +22 Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation inputs No edit summary current
- 22:0022:00, 13 November 2019 diff hist +19,594 N Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation inputs Created page with "Choose a name for each file and then insert it where needed in the .py file. The .pun file: <pre> block = fragment records = 0 block = title records = 1 Built with Pack..."
- 21:5021:50, 13 November 2019 diff hist 0 Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation No edit summary
- 21:4921:49, 13 November 2019 diff hist +1 Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation No edit summary
- 21:4221:42, 13 November 2019 diff hist −1 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary
- 21:4221:42, 13 November 2019 diff hist +748 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary
- 21:4221:42, 13 November 2019 diff hist +4,308 N Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation Created page with "To run a QM/MM computation we need do modify our .py file and define a new theory variable for the QM computations required. The .pun file will be the same we used for the MM..."
- 19:2319:23, 13 November 2019 diff hist −14 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary
- 19:1119:11, 13 November 2019 diff hist +3 Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs No edit summary current
- 19:1019:10, 13 November 2019 diff hist +8 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary
- 19:0919:09, 13 November 2019 diff hist +441 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary
- 19:0719:07, 13 November 2019 diff hist +7 Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs No edit summary
- 19:0519:05, 13 November 2019 diff hist +1 Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs No edit summary
- 19:0419:04, 13 November 2019 diff hist +19,006 Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs No edit summary
- 18:5318:53, 13 November 2019 diff hist +110 N Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs Created page with "Chose any name you like for the following files. The only thing that matters is the extension. The .pun file:" Tag: Visual edit
7 November 2019
- 15:2015:20, 7 November 2019 diff hist +1 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary
- 15:1615:16, 7 November 2019 diff hist +12 Mod:Hunt Research Group/Chemshell: MM Single Point computation No edit summary
- 15:1415:14, 7 November 2019 diff hist +6,372 N Mod:Hunt Research Group/Chemshell: MM Single Point computation Created page with "In this tutorial we are going to start learning about the basic commands of ChemShell and the necessary inputs for QM/MM computations. First of all we need to load the ChemShe..."