User contributions
- 14:33, 26 November 2019 (diff | hist) . . (+1) . . Mod:Hunt Research Group
- 14:32, 26 November 2019 (diff | hist) . . (+775) . . Mod:Hunt Research Group
- 14:29, 26 November 2019 (diff | hist) . . (0) . . Mod:Hunt Research Group/Chemshell:Chemshell: Mulliken (current)
- 14:29, 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...")
- 14:12, 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: VisualEditor: Switched)
- 13:42, 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)
- 13:41, 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)
- 15:24, 14 November 2019 (diff | hist) . . (-1) . . Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation (current)
- 15:15, 14 November 2019 (diff | hist) . . (+12) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation (current)
- 23:01, 13 November 2019 (diff | hist) . . (+22) . . Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation inputs (current)
- 23:00, 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...")
- 22:50, 13 November 2019 (diff | hist) . . (0) . . Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation
- 22:49, 13 November 2019 (diff | hist) . . (+1) . . Mod:Hunt Research Group/Chemshell:Chemshell: QM Single Point and optimisation
- 22:42, 13 November 2019 (diff | hist) . . (-1) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation
- 22:42, 13 November 2019 (diff | hist) . . (+748) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation
- 22:42, 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...")
- 20:23, 13 November 2019 (diff | hist) . . (-14) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation
- 20:11, 13 November 2019 (diff | hist) . . (+3) . . Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs (current)
- 20:10, 13 November 2019 (diff | hist) . . (+8) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation
- 20:09, 13 November 2019 (diff | hist) . . (+441) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation
- 20:07, 13 November 2019 (diff | hist) . . (+7) . . Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs
- 20:05, 13 November 2019 (diff | hist) . . (+1) . . Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs
- 20:04, 13 November 2019 (diff | hist) . . (+19,006) . . Mod:Hunt Research Group/Chemshell:Chemshell: MM Single Point computation inputs
- 19:53, 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: VisualEditor)
- 16:20, 7 November 2019 (diff | hist) . . (+1) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation
- 16:16, 7 November 2019 (diff | hist) . . (+12) . . Mod:Hunt Research Group/Chemshell: MM Single Point computation
- 16:14, 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...")
