Commits · 539c9b4d54f75dee174a71e87ed36eb096adc0a3 · courses / Gromacs · GitLab

Mar 06, 2024
- Changed protlig.ipynb to use wget · 539c9b4d
  mriopedre authored Mar 06, 2024
  
  539c9b4d
Jun 22, 2023
- Ports scrips for aurum using slurm backend · 72df0558
  Hector Martinez-Seara Monne authored Jun 22, 2023
  
  72df0558
Jun 21, 2023
- Change name environment for aurum · 86230cb4
  Hector Martinez-Seara Monne authored Jun 21, 2023
  
  86230cb4
May 25, 2023
- Added notebook of solvent tutoria adusted to run in aurum · 06c4869c
  Hector Martinez-Seara Monne authored May 25, 2023
  
  06c4869c
- Fixed jupyterlab version to 3.5.3, nglview problems · 08ffe3c1
  Hector Martinez-Seara Monne authored May 25, 2023
  
  08ffe3c1
May 23, 2023
- Update aurum-conda.sh · ca7a07fa
  Hector Martinez-Seara Monne authored May 23, 2023
  
  ca7a07fa
- Increased required version nodejs>=18.0.0 · 38f67d76
  Hector Martinez-Seara Monne authored May 23, 2023
  
  38f67d76
- initializer environment aurum · 544cda89
  Hector Martinez-Seara Monne authored May 23, 2023
  
  544cda89
Apr 28, 2023
- awh_partitioning: fixed typos · 0c39d8a1
  Hector Mtz-Seara authored Apr 28, 2023
  
  0c39d8a1
- Merge branch 'rasmus-conda-env' into 'main' · 6f6481c4
  Hector Martinez-Seara Monne authored Apr 28, 2023
  6f6481c4
- Update dogmi-conda.sh · 7ad2bb18
  Rasmus Kronberg authored Apr 28, 2023
  
  7ad2bb18
- Script to install course env on dogmi machines · 68ecbc82
  Rasmus Kronberg authored Apr 28, 2023
  
  68ecbc82
Apr 27, 2023
- Upload New File · f793cec7
  Shreyas Kaptan authored Apr 27, 2023
  
  f793cec7
- Replace PCA_as_a_dimensionality_reduction_technique.ipynb · 23aa3451
  Shreyas Kaptan authored Apr 27, 2023
  
  23aa3451
- Replace PCA_as_a_dimensionality_reduction_technique.ipynb · 4a488fd1
  Shreyas Kaptan authored Apr 27, 2023
  
  4a488fd1
- premade top · 6d6f0970
  Matti Javanainen authored Apr 27, 2023
  
  6d6f0970
- precomputed bilayer · b873bae4
  Matti Javanainen authored Apr 27, 2023
  
  b873bae4
- refinements · b078fa0c
  Matti Javanainen authored Apr 27, 2023
  
  b078fa0c
- pre-computed profiles added · 75f23578
  Matti Javanainen authored Apr 27, 2023
  
  75f23578
Apr 26, 2023
- README with maxwarn · 34e21d7a
  Matti Javanainen authored Apr 26, 2023
  
  34e21d7a
- reverted README, didn't work :( · da85b812
  Matti Javanainen authored Apr 26, 2023
  
  da85b812
- Merge branch 'main' of gitlab.com:hseara/spring_school2023_notebooks · 6dd5500a
  Matti Javanainen authored Apr 26, 2023
  
  6dd5500a
- mdrun -nt 2 so that README doesn't crash · 1f243953
  Matti Javanainen authored Apr 26, 2023
  
  1f243953
- MD_intro: Updated slides · 8953d649
  Hector Mtz-Seara authored Apr 26, 2023
  
  8953d649
Apr 25, 2023
- protlig: Added CHARMM-GUI files · e2f3f6fe
  Matti Javanainen authored Apr 25, 2023
  
  e2f3f6fe
- solvent: Correct extra v in mdp file · 8c627d91
  Hector Mtz-Seara authored Apr 25, 2023
  
  8c627d91
- protlig: xy ploting cholesterol · fe8ea9ea
  Hector Mtz-Seara authored Apr 25, 2023
  
  fe8ea9ea
- solvent: Added zenodo links · 47279e68
  Hector Mtz-Seara authored Apr 25, 2023
  
  47279e68
- Uploaded ipython notebook for PCA for MD · 34111761
  Shreyas Kaptan authored Apr 25, 2023
  
  34111761
- Add new directory for using PCA for MD simulations · f5fc359f
  Shreyas Kaptan authored Apr 25, 2023
  
  f5fc359f
- gitignore: .DS_Store · fd12978e
  Hector Mtz-Seara authored Apr 25, 2023
  
  fd12978e
- Add .gitignore file · 640da5a3
  Hector Mtz-Seara authored Apr 25, 2023
  
  640da5a3
- AWH* Remove temporary files · e6f42764
  Hector Mtz-Seara authored Apr 25, 2023
  
  e6f42764
- solvent: water Hydrogen bonds in NACL · 930ca2b7
  Hector Mtz-Seara authored Apr 25, 2023
  
  930ca2b7
Apr 24, 2023
- small cleaning · 1b5d2af8
  Matti Javanainen authored Apr 24, 2023
  
  1b5d2af8
- Added flip-flop analysis and density profiles. Missing one small piece · 790d22c4
  Matti Javanainen authored Apr 24, 2023
  
  790d22c4
- updates to AWH slides · 883d7e6c
  Matti Javanainen authored Apr 24, 2023
  
  883d7e6c
- maxwarns added · 5adcb640
  Matti Javanainen authored Apr 24, 2023
  
  5adcb640
- Merge branch 'main' of gitlab.com:hseara/spring_school2023_notebooks · b9092709
  Matti Javanainen authored Apr 24, 2023
  
  b9092709
- maxwarns added, awh nsteps changed · 032202de
  Matti Javanainen authored Apr 24, 2023
  
  032202de