Commits · 171e05903847ea8ea616f54fdc10da6776ca787c · Winokan, Max S Dr (PG/R - Maths & Physics) / GromacsOnEUREKA · GitLab

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Jun 25, 2020
- Removed buggy junk for GC naughty angle opt · 171e0590
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  171e0590
- Fixed conflicts · 9ecf6189
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  9ecf6189
- Write angle stats to datafilee · 29c218cc
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  29c218cc
Jun 18, 2020
- Fix naughty angles · e5b3e493
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  e5b3e493
- Variable index adjustment · cfc2c047
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  cfc2c047
- Index=0 error · 992ca5bc
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  992ca5bc
- Merge branch 'master' of https://gitlab.eps.surrey.ac.uk/mw00368/GromacsOnEUREKA · 6d0f726a
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  6d0f726a
- Don't make graphs if there are not enough timesteps · 550d07a9
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  550d07a9
Jun 17, 2020
- Merge branch 'master' of https://gitlab.eps.surrey.ac.uk/mw00368/GromacsOnEUREKA · 6592c59f
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  6592c59f
- Super simple ASE converter. · b7c313c6
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  b7c313c6
Jun 16, 2020
- Use python3 · a59bb9af
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  a59bb9af
Jun 08, 2020
- Total bond · 00216c67
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  00216c67
Jun 04, 2020
- More RPF error checks · 0c971380
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  0c971380
- DHB update: datafiles and bond angles · cfeb7fba
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  cfeb7fba
Jun 03, 2020
- Big update with naughty optimisation · 38afc2fb
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  38afc2fb
- Added no tag flag · 12e30d69
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  12e30d69
May 29, 2020
- Usage information · 616eb408
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  616eb408
- First version of Avogadro DNA PDB converted for pdb2gmx compatibility · 8730919b
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  8730919b
- Support for longer atom names in REPLACE, clearer results for REPLACE and... · e6ac6fb3
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
```
Support for longer atom names in REPLACE, clearer results for REPLACE and added -rlo flag for SUMMARY
```
  e6ac6fb3
- Fixed bug with totalCharge if its negative · 4c8ee47c
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  4c8ee47c
May 28, 2020
- cleanDir() · 5ab50661
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  5ab50661
- .gro -rcom support and PDB's with 10 columns · 96b998ba
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  96b998ba
May 22, 2020
- More CLI help, and CoM setting functionality in -rcom · a423e695
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  a423e695
- Updated amp_stats calls · e27ebfa5
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  e27ebfa5
May 11, 2020
- Added residue CoM shifting functionality · cd641543
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  cd641543
- xvg2png: Automatically assign title from XVG comments unless a title is supplied · 6a560b77
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  6a560b77
- Turned off debug parameters and added one for tag warnings · e93d8496
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  e93d8496
May 08, 2020
- Typo fix · fe51e16f
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  fe51e16f
May 06, 2020
- Big update with .gro file support, Donor-Hydrogen bond statistics when using... · c5f7f75e
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
```
Big update with .gro file support, Donor-Hydrogen bond statistics when using respair files and bug fixes.
```
  c5f7f75e
May 05, 2020
- Merge branch 'master' of https://gitlab.eps.surrey.ac.uk/mw00368/GromacsOnEUREKA · 90af112e
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  90af112e
- Added average length and angle calculations · 8fca305c
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  8fca305c
- Added some checks for too few bases · 9b2a39aa
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  9b2a39aa
- Merge branch 'master' of https://gitlab.eps.surrey.ac.uk/mw00368/GromacsOnEUREKA · f02732c5
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  f02732c5
- Added xyz2traj support · 04ce1791
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  04ce1791
May 03, 2020
- Remove scratch directory when done · b93492d2
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  b93492d2
Apr 29, 2020
- swap H41 argument · 6ff1f9b8
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  6ff1f9b8
Apr 28, 2020
- Changed finished job directory naming scheme · 54ead3a4
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  54ead3a4
- Tagging, more convert functionality · fe9579f1
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  fe9579f1
Apr 27, 2020
- CLI argument for showing plots · e2e56a16
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  e2e56a16
- Don't show plots · 5fd978ad
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  5fd978ad