Commits · master · Winokan, Max S Dr (PG/R - Maths & Physics) / MDT_Gromacs1_Lysozyme · GitLab

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Feb 25, 2020
- Extra pressure plot. · 1d2146ed
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  1d2146ed
- Plotting changes. · b81d248e
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  b81d248e
Feb 24, 2020
- Defaults changed. · 4a31a985
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  4a31a985
- gmx_funcs.sh and load_gmx.sh now external (MShTools). · 8840885b
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  8840885b
- Improved comments. · 85e11d99
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  85e11d99
- gmx_funcs.sh moved to external MShTools · 4f0392d2
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  4f0392d2
Feb 20, 2020
- Analysis with AseMolPlot. · ce7a5fc8
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  ce7a5fc8
- Tidied up plots. · b8aed924
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  b8aed924
- Added analysis capabilities. · e0945c18
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  e0945c18
- Start and stop anywhere using the breakCheck function. · 7776abc5
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  7776abc5
Feb 17, 2020
- Merge branch 'master' of https://gitlab.eps.surrey.ac.uk/mw00368/MDT_Gromacs1_Lysozyme · 1bc7aceb
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  1bc7aceb
- Functionalised for clarity. · 87dc51aa
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  87dc51aa
- Update README.md · a7b596ed
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  a7b596ed
Feb 14, 2020
- More comments. · a6f1cd94
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  a6f1cd94
- Initial implementation of Production MD. · fc838b47
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  fc838b47
- Added density-plot for NPT equilibration. · a7524b94
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  a7524b94
Feb 13, 2020
- Initial NPT Equilibration Attempt. · 676517b2
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  676517b2
- Last version was accidentally empty. · b7207eaf
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  b7207eaf
- More command line arguments added to gnuplot script. · c54cbc34
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  c54cbc34
- Renamed. · 3e3ef278
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  3e3ef278
Feb 11, 2020
- More compatible plotting. · a46596b2
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  a46596b2
- Added sbatch compatibility. · cad07ca6
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  cad07ca6
- Partial instructions for step 6. · 81c6b2c1
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  81c6b2c1
- Updated up to end of step 5. · 0e8824ee
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  0e8824ee
- Updated instructions. · b8f93fb7
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  b8f93fb7
- Updated instructions. · c52aab23
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  c52aab23
- Working version up to end of step 3. · af9cb0aa
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  af9cb0aa
- Updated README. · 7acc4941
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  7acc4941
- Updated README. · d9a2cc01
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  d9a2cc01
- Updated README. · c6c50111
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  c6c50111
- More instructions. · f123ab1b
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  f123ab1b
- "First commit." · ff40f362
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 5 years ago
  
  ff40f362