Commits · 616eb408fa04872c55bcdd3b545213f7343e3d48 · Winokan, Max S Dr (PG/R - Maths & Physics) / GromacsOnEUREKA · GitLab

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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
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Support for longer atom names in REPLACE, clearer results for REPLACE and added -rlo flag for SUMMARY
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  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
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Big update with .gro file support, Donor-Hydrogen bond statistics when using respair files and bug fixes.
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  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
- Tagging for AT. · 859b03a7
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  859b03a7
- Removed some debugging output that was causing bugs. #ironic · d3f98190
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  d3f98190
- Merge branch 'master' of https://gitlab.eps.surrey.ac.uk/mw00368/GromacsOnEUREKA · 81014858
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  81014858
- Improved support for Charmm36Custom · e9d5a3b5
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  e9d5a3b5
- Fixed atom counting discrepancy. · 4d20eb77
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  4d20eb77
Apr 26, 2020
- Some tagging and GUI · f4d0e198
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  f4d0e198
- Added return codes to several functions. · 16fefc97
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  16fefc97
- Adding support for Charmm36Custom and GUIs · 5a2819bf
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  5a2819bf
- First implementation of xyz to pdb converter · 4a4d5c5d
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  4a4d5c5d
Apr 20, 2020
- Moved str2bool to mout and pdb2traj to AMP. · a27ae727
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  a27ae727
- Copied ase_anim.py from Gromacs3PJR · 92195026
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  92195026
- First commit of amp_stats.py, with DNA h-bond analysis functionality. · 51eb2c06
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  51eb2c06
- More usage information. Filtering in the summary mode. · 9ed6b986
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  9ed6b986
- 'gromax energy|trjconv|gyrate -2groups' flag, and dnaBondStats wrapper. · 8cb65083
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  8cb65083
- More documentation. · fdef67f3
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  fdef67f3
Apr 06, 2020
- First ports from MShTools · 236470dc
  Winokan, Max S Dr (PG/R - Maths & Physics) authored 4 years ago
  
  236470dc