User contributions for Klw14
Appearance
13 March 2019
- 11:2011:20, 13 March 2019 diff hist 0 Mod:Hunt Research Group/solvent cavity →visualise in GeomVIew current
21 January 2019
- 12:1812:18, 21 January 2019 diff hist +193 Talk:Mod:Hunt Research Group/QMMM SP Aqeuous Cu(II) →QM/MM Single Point Energy Calculation of Cu(II) and 2 Solvation Shells current
12 September 2018
- 14:1214:12, 12 September 2018 diff hist +700 N Talk:Mod:Hunt Research Group/VMDindexing Created page with "When visualising things in VMD it is necessary to know that VMD starts reading the file calling the first atom, atom 0. If you use the index number from VMD and apply it to a..." current
- 14:0614:06, 12 September 2018 diff hist +102 Mod:Hunt Research Group →MD Visualisation
- 13:4413:44, 12 September 2018 diff hist +213 Talk:Mod:Hunt Research Group/MolCluster →To visualise in VMD current
17 August 2018
- 16:5016:50, 17 August 2018 diff hist +87 Talk:Mod:Hunt Research Group/Starting MD →Number of molecules or volume of cell
25 April 2018
- 15:2715:27, 25 April 2018 diff hist +209 Talk:Mod:Hunt Research Group/ChemShell files →opt.chm files current
- 15:2515:25, 25 April 2018 diff hist +101 Talk:Mod:Hunt Research Group/ChemShell files →opt.chm files
22 February 2018
- 13:0713:07, 22 February 2018 diff hist +87 Talk:Mod:Hunt Research Group/ChemShell files →ff.dat
- 13:0513:05, 22 February 2018 diff hist +232 Talk:Mod:Hunt Research Group/MolCluster →Using MolClusterV2.3: Basic Instructions
21 February 2018
- 11:4811:48, 21 February 2018 diff hist +1 Talk:Mod:Hunt Research Group/ChemShell files →cluster_1.chm
- 11:4811:48, 21 February 2018 diff hist +471 Talk:Mod:Hunt Research Group/ChemShell files →ff.dat
19 February 2018
- 13:2013:20, 19 February 2018 diff hist +1 Talk:Mod:Hunt Research Group/Chemshell Step By Step No edit summary current
- 13:0113:01, 19 February 2018 diff hist −1 Talk:Mod:Hunt Research Group/Chemshell Step By Step →Step 2 - Editing input files
- 13:0113:01, 19 February 2018 diff hist +2 Talk:Mod:Hunt Research Group/Chemshell Step By Step No edit summary
15 December 2017
- 13:3613:36, 15 December 2017 diff hist +131 Mod:Hunt Research Group/calendar No edit summary
- 13:3213:32, 15 December 2017 diff hist +264 Mod:Hunt Research Group/calendar No edit summary
17 November 2017
- 10:5710:57, 17 November 2017 diff hist +30 Mod:Hunt Research Group/MoltenSaltSimulation →Checking the system is equilibrated
- 10:5610:56, 17 November 2017 diff hist +352 Mod:Hunt Research Group/MoltenSaltSimulation →Checking the system is equilibrated
13 November 2017
- 17:0017:00, 13 November 2017 diff hist +18 Mod:Hunt Research Group/calendar No edit summary
14 October 2017
- 11:5211:52, 14 October 2017 diff hist +27 Mod:Hunt Research Group/calendar No edit summary
11 October 2017
- 15:3715:37, 11 October 2017 diff hist −1,289 Mod:Hunt Research Group/calendar No edit summary
22 September 2017
7 July 2017
28 June 2017
27 June 2017
- 15:2915:29, 27 June 2017 diff hist −123 Talk:Mod:Hunt Research Group/Chemshell Step By Step No edit summary
- 15:0215:02, 27 June 2017 diff hist +315 Talk:Mod:Hunt Research Group/Chemshell Step By Step →Point charge position with Pseudopotentials
- 14:3814:38, 27 June 2017 diff hist +1,628 Talk:Mod:Hunt Research Group/Chemshell Step By Step No edit summary
- 14:2614:26, 27 June 2017 diff hist +1,669 N Talk:Mod:Hunt Research Group/Chemshell Step By Step Created page with "== Step 1 - Molcluster == The first thing that needs to be done to run any chemshell job is generate the input files. To cut the clusters a successful MD simulation is requir..."
- 14:1114:11, 27 June 2017 diff hist +119 Mod:Hunt Research Group →Running QM/MM Simulations in ChemShell
- 10:4310:43, 27 June 2017 diff hist +32 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell current
- 10:3410:34, 27 June 2017 diff hist +204 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 10:3210:32, 27 June 2017 diff hist +1,041 N Talk:Mod:Hunt Research Group/submit opt.sh local-install Created page with "<pre> #!/bin/sh #PBS -l walltime=300:00:00 #PBS -lselect=1:ncpus=16:mem=64000mb #PBS -j oe #PBS -q pqph module load dl_poly/2.19 module load mpi module load intel-suite/2016..." current
- 10:2510:25, 27 June 2017 diff hist −196 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 10:1810:18, 27 June 2017 diff hist 0 Talk:Mod:Hunt Research Group/ChemShell No edit summary
- 10:1810:18, 27 June 2017 diff hist +2 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 10:1710:17, 27 June 2017 diff hist +93 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 10:1510:15, 27 June 2017 diff hist +1 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
22 June 2017
- 16:0416:04, 22 June 2017 diff hist 0 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 16:0016:00, 22 June 2017 diff hist +75 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:4815:48, 22 June 2017 diff hist −23 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:4615:46, 22 June 2017 diff hist +2 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:4615:46, 22 June 2017 diff hist +41 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:4415:44, 22 June 2017 diff hist +96 Talk:Mod:Hunt Research Group/ChemShell No edit summary
- 15:4115:41, 22 June 2017 diff hist −41 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:3715:37, 22 June 2017 diff hist +14 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:3715:37, 22 June 2017 diff hist −14 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:3515:35, 22 June 2017 diff hist −77 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:3515:35, 22 June 2017 diff hist +397 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell
- 15:3015:30, 22 June 2017 diff hist +89 Talk:Mod:Hunt Research Group/ChemShell →Input for ChemShell