User contributions for Phunt

4 December 2019

• 07:4607:46, 4 December 2019 diff hist +109 Mod:Hunt Research Group/DL POLY test files →DLPOLY test files
• 07:3507:35, 4 December 2019 diff hist +50 Mod:Hunt Research Group/DL POLY test files →DLPOLY test files
• 07:3407:34, 4 December 2019 diff hist +42 Mod:Hunt Research Group/DL POLY test files →DLPOLY test files
• 07:2607:26, 4 December 2019 diff hist +2 Mod:Hunt Research Group/DL POLY test files No edit summary
• 07:2507:25, 4 December 2019 diff hist +6 Mod:Hunt Research Group/DL POLY test files →DLPOLY test files
• 07:2507:25, 4 December 2019 diff hist +14 Mod:Hunt Research Group/DL POLY test files →DLPOLY test files
• 07:2307:23, 4 December 2019 diff hist +10,145 Mod:Hunt Research Group/DL POLY test files →DLPOLY test files
• 07:1107:11, 4 December 2019 diff hist +156 Mod:Hunt Research Group/DL POLY test files →DLPOLY test files
• 07:1007:10, 4 December 2019 diff hist +256 N Mod:Hunt Research Group/DL POLY test files Created page with "==DLPOLY test files== *dl_poly comes with a nice series of test jobs *download these from :: githup for dl_poly classic [https://gitlab.com/DL_POLY_Classic/tests https://gitl..."
• 07:0807:08, 4 December 2019 diff hist +115 Mod:Hunt Research Group →Setup and Running Classical MD Simulations
• 07:0307:03, 4 December 2019 diff hist +257 Mod:Hunt Research Group/Installing DL POLY classic →DL POLY Classic current
• 06:4506:45, 4 December 2019 diff hist +163 Mod:Hunt Research Group/Installing DL POLY classic →DL POLY Classic
• 06:4206:42, 4 December 2019 diff hist +73 Mod:Hunt Research Group/Installing DL POLY classic No edit summary
• 06:4006:40, 4 December 2019 diff hist +48 N Mod:Hunt Research Group/Installing DL POLY classic Created page with "==DL POLY Classic== *can be found on github here"
• 06:3906:39, 4 December 2019 diff hist +149 Mod:Hunt Research Group →Setup and Running Classical MD Simulations
• 06:3306:33, 4 December 2019 diff hist +6 Mod:Hunt Research Group/Installing DL POLY 4.09 on MacOS Mojave →Preparation current

3 December 2019

• 08:0608:06, 3 December 2019 diff hist +36 Mod:Hunt Research Group/dl poly basics →DL_POLY basics
• 07:5807:58, 3 December 2019 diff hist +85 Mod:Hunt Research Group/dl poly basics →viewing
• 07:5707:57, 3 December 2019 diff hist +176 Mod:Hunt Research Group/dl poly basics →DL_POLY basics
• 07:5207:52, 3 December 2019 diff hist +23 Mod:Hunt Research Group/dl poly basics →DL_POLY basics
• 07:5107:51, 3 December 2019 diff hist +18 Mod:Hunt Research Group/dl poly basics →DL_POLY basics
• 07:4907:49, 3 December 2019 diff hist +10 Mod:Hunt Research Group/dl poly basics →viewing
• 07:4807:48, 3 December 2019 diff hist +1,131 Mod:Hunt Research Group/dl poly basics →DL_POLY basics
• 07:3907:39, 3 December 2019 diff hist +209 N Mod:Hunt Research Group/dl poly basics Created page with "=DL_POLY basics= ==files== *CONTROL file -specifies program run controls *CONFIG file -specifies starting conditions, ie geometry *FIELD file -specifies the forcefield *OUTPUT..."
• 07:2807:28, 3 December 2019 diff hist +117 Mod:Hunt Research Group →Setup and Running Classical MD Simulations

2 December 2019

• 10:5710:57, 2 December 2019 diff hist +31 Mod:Hunt Research Group/Installing DL POLY 4.09 on MacOS Mojave →Compiling DL_POLY_4.09
• 10:5610:56, 2 December 2019 diff hist +10 Mod:Hunt Research Group/Installing DL POLY 4.09 on MacOS Mojave →Compiling DL_POLY_4.09
• 10:5510:55, 2 December 2019 diff hist +2 Mod:Hunt Research Group/Installing DL POLY 4.09 on MacOS Mojave →Compiling DL_POLY_4.09
• 10:5510:55, 2 December 2019 diff hist +17 Mod:Hunt Research Group/Installing DL POLY 4.09 on MacOS Mojave →Compiling DL_POLY_4.09
• 10:5210:52, 2 December 2019 diff hist −8 Mod:Hunt Research Group/Installing DL POLY 4.09 on MacOS Mojave →Compiling DL_POLY_4.09

1 December 2019

• 15:3815:38, 1 December 2019 diff hist +352 Mod:Hunt Research Group/drobo →How to access DROBO current
• 14:5914:59, 1 December 2019 diff hist +45 Mod:Hunt Research Group/drobo →web interface
• 13:0313:03, 1 December 2019 diff hist +79 Mod:Hunt Research Group/drobo →web interface
• 12:5812:58, 1 December 2019 diff hist +57 Mod:Hunt Research Group/drobo →How to access DROBO
• 12:4912:49, 1 December 2019 diff hist +164 Mod:Hunt Research Group/drobo →web interface

14 November 2019

• 14:1514:15, 14 November 2019 diff hist +79 Mod:Hunt Research Group →Py-chemshell
• 14:1314:13, 14 November 2019 diff hist +35 Mod:Hunt Research Group →Running QM/MM Simulations in ChemShell

12 October 2019

• 08:2008:20, 12 October 2019 diff hist +4,810 N Talk:Mod:Hunt Research Group/extract scan geom Created page with "===python script to extract each optimised structure from a scan=== *copy the code into a script called "extract_steps.py" *to execute the script type "python3 extract_steps.p..." current
• 08:1608:16, 12 October 2019 diff hist +167 Mod:Hunt Research Group →Codes to Help Gaussian Analysis

2 October 2019

• 17:2717:27, 2 October 2019 diff hist +517 Talk:Mod:Hunt Research Group/extract ESP charges →python script to extract ESP ie CHelpG charges current
• 17:2617:26, 2 October 2019 diff hist −161 Talk:Mod:Hunt Research Group/extract ESP charges Undo revision 794611 by Phunt (talk)
• 17:2617:26, 2 October 2019 diff hist +161 Talk:Mod:Hunt Research Group/extract ESP charges →python script to extract ESP ie CHelpG charges
• 14:3214:32, 2 October 2019 diff hist +21 Talk:Mod:Hunt Research Group/extract ESP charges →python script to extract ESP ie CHelpG charges
• 14:0114:01, 2 October 2019 diff hist +58 Talk:Mod:Hunt Research Group/extract ESP charges →python script to extract ESP ie CHelpG charges

30 September 2019

• 20:4920:49, 30 September 2019 diff hist −95 Mod:Hunt Research Group →Setup and Running Classical MD Simulations

29 September 2019

• 10:2910:29, 29 September 2019 diff hist +2 Mod:Hunt Research Group:high temp →How to run at a higher temperature current

14 September 2019

• 15:2715:27, 14 September 2019 diff hist +129 Mod:Hunt Research Group:high temp →How to run at a higher temperature
• 07:3807:38, 14 September 2019 diff hist +26 Mod:Hunt Research Group:high temp →How to run at a higher temperature
• 07:3107:31, 14 September 2019 diff hist −7 Mod:Hunt Research Group:high temp →How to run at a higher temperature
• 07:3107:31, 14 September 2019 diff hist +209 Mod:Hunt Research Group:high temp →How to run at a higher temperature