User contributions for Rpmatthe
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20 February 2013
- 12:2012:20, 20 February 2013 diff hist +568 N Talk:Mod:Hunt Research Group/Equilibraton Created page with "This needs to be setup correctly!!! 2. run NPT -don't want the dynamic properties here because of the forces applied to keep the pressure constant, these directly effect the dy..."
- 12:1912:19, 20 February 2013 diff hist +531 N Talk:Mod:Hunt Research Group/Ensembles Created page with "2. run NPT -don't want the dynamic properties here because of the forces applied to keep the pressure constant, these directly effect the dynamic properties, use the NVT for pro..."
- 12:1912:19, 20 February 2013 diff hist +131 Talk:Mod:Hunt Research Group/Visualising No edit summary
- 11:3311:33, 20 February 2013 diff hist +286 Mod:Hunt Research Group →Setup and Running MD Simulations
6 February 2013
- 09:5909:59, 6 February 2013 diff hist +131 N Talk:Mod:Hunt Research Group/Visualising Created page with "#Using the CCP1 GUI This is available on the HPC, but only for dl_poly_V2.19. To load the gui run, module load dl_poly/2.19; gui"
- 09:5709:57, 6 February 2013 diff hist +123 Mod:Hunt Research Group →Setup and Running MD Simulations
5 February 2013
- 15:4815:48, 5 February 2013 diff hist −6 Talk:Mod:Hunt Research Group/Wheretostart No edit summary
- 15:4715:47, 5 February 2013 diff hist +155 Talk:Mod:Hunt Research Group/Wheretostart No edit summary
- 15:4515:45, 5 February 2013 diff hist +88 Talk:Mod:Hunt Research Group/Wheretostart No edit summary
- 15:4215:42, 5 February 2013 diff hist +17 N Talk:Mod:Hunt Research Group/Wheretostart Created page with "#In the Beginning"
- 13:5513:55, 5 February 2013 diff hist +123 Mod:Hunt Research Group →Setup and Running MD Simulations
- 13:5313:53, 5 February 2013 diff hist −1 Mod:Hunt Research Group →Installing and using packages
- 13:5213:52, 5 February 2013 diff hist +117 Mod:Hunt Research Group →Setup and Running MD Simulations
4 February 2013
- 14:4814:48, 4 February 2013 diff hist +22 Mod:Hunt Research Group →Setup and Running MD Simulations
- 14:4714:47, 4 February 2013 diff hist +69 Mod:Hunt Research Group →Setup and Running MD Simulations
- 12:0312:03, 4 February 2013 diff hist +40 Mod:Hunt Research Group No edit summary
3 January 2013
- 09:3709:37, 3 January 2013 diff hist −9 Mod:Hunt Research Group/calendar No edit summary
- 09:3109:31, 3 January 2013 diff hist +9 Mod:Hunt Research Group/calendar No edit summary
10 December 2012
- 16:2616:26, 10 December 2012 diff hist +5 Mod:Hunt Research Group/calendar No edit summary
26 November 2012
- 12:0912:09, 26 November 2012 diff hist +21 Talk:Mod:Hunt Research Group/vmd →How to visualise a selection of atoms within radial distance of a selected molecule/atom
- 12:0812:08, 26 November 2012 diff hist +33 Talk:Mod:Hunt Research Group/vmd →How to visualise a selection of atoms within radial distance of a selected molecule/atom
- 12:0712:07, 26 November 2012 diff hist +138 Talk:Mod:Hunt Research Group/vmd No edit summary
22 November 2012
- 16:2016:20, 22 November 2012 diff hist −4 Mod:Hunt Research Group/calendar No edit summary
2 October 2012
- 12:0412:04, 2 October 2012 diff hist 0 Mod:Hunt Research Group/option4 →NBO analysis of C-Cl•••A bonds current
- 12:0312:03, 2 October 2012 diff hist +125 Mod:Hunt Research Group/option4 No edit summary
- 12:0212:02, 2 October 2012 diff hist +11 Mod:Hunt Research Group/option4 →Molecular orbital analysis of C-Cl•••A bonds
- 12:0112:01, 2 October 2012 diff hist +5 Mod:Hunt Research Group/option4 →Molecular orbital analysis of C-Cl•••A bonds
- 12:0012:00, 2 October 2012 diff hist +78 Mod:Hunt Research Group/option4 →Molecular orbital analysis of C-Cl•••A bonds
1 October 2012
- 16:4516:45, 1 October 2012 diff hist +103 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 16:4116:41, 1 October 2012 diff hist 0 File:Oh-int.png uploaded a new version of "File:Oh-int.png" current
- 16:4116:41, 1 October 2012 diff hist 0 File:Och2-int.png uploaded a new version of "File:Och2-int.png" current
- 16:4016:40, 1 October 2012 diff hist 0 File:H3o-int.png uploaded a new version of "File:H3o-int.png" current
- 16:4016:40, 1 October 2012 diff hist 0 File:Cl-int.png uploaded a new version of "File:Cl-int.png" current
- 16:3916:39, 1 October 2012 diff hist +1 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 16:3716:37, 1 October 2012 diff hist 0 File:Och2-int.png uploaded a new version of "File:Och2-int.png"
- 16:3716:37, 1 October 2012 diff hist 0 File:Oh-int.png uploaded a new version of "File:Oh-int.png"
- 16:3716:37, 1 October 2012 diff hist 0 File:H3o-int.png uploaded a new version of "File:H3o-int.png"
- 16:3716:37, 1 October 2012 diff hist 0 File:Cl-int.png uploaded a new version of "File:Cl-int.png"
- 16:3616:36, 1 October 2012 diff hist 0 N File:Och2-int.png No edit summary
- 16:3616:36, 1 October 2012 diff hist 0 N File:Oh-int.png No edit summary
- 16:3616:36, 1 October 2012 diff hist 0 N File:H3o-int.png No edit summary
- 16:3616:36, 1 October 2012 diff hist 0 N File:Cl-int.png No edit summary
- 16:1016:10, 1 October 2012 diff hist 0 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 16:0716:07, 1 October 2012 diff hist +256 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 16:0516:05, 1 October 2012 diff hist +86 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 15:1315:13, 1 October 2012 diff hist −4 Mod:Hunt Research Group/option4 →NBO analysis of C-Cl•••A bonds
- 15:0815:08, 1 October 2012 diff hist −27 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 13:3613:36, 1 October 2012 diff hist 0 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 13:3513:35, 1 October 2012 diff hist 0 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs
- 13:3413:34, 1 October 2012 diff hist 0 Mod:Hunt Research Group/option4 →Geometry Optimization and Frequency Calculation outputs