Commits · 4a488fd1b56d199bb0611925e0c505257d3ecc87 · courses / Gromacs

Browse files

Apr 27, 2023
- 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
- config: Added conda instructions · 5dd78d75
  Hector Martinez-Seara Monne authored Apr 24, 2023
  
  5dd78d75
- solvent: added DPPC figure · 7bf46544
  Hector Martinez-Seara Monne authored Apr 24, 2023
  
  7bf46544
- Solvent: Updated · 5a5e78ad
  Hector Martinez-Seara Monne authored Apr 24, 2023
  
  5a5e78ad
- MD lecture · 5a376caf
  Hector Martinez-Seara Monne authored Apr 24, 2023
  
  5a376caf
- insane · 638f27f5
  Matti Javanainen authored Apr 24, 2023
  
  638f27f5
- protlig: clean notebook · 94393ffa
  Hector Martinez-Seara Monne authored Apr 24, 2023
  
  94393ffa
- solvent: micelle tutorial · 570c0a7d
  Hector Mtz-Seara authored Apr 24, 2023
  
  570c0a7d
Apr 23, 2023
- Ssolvent: improved analysis NACL solution · 1cf6e62d
  Hector Mtz-Seara authored Apr 23, 2023
  
  1cf6e62d
Apr 21, 2023
- Added my slides in PDF (movies won't work). Feedback welcome. · b9acc7a7
  Matti Javanainen authored Apr 21, 2023
  
  b9acc7a7
- commented the mdp file · 8588343e
  Matti Javanainen authored Apr 21, 2023
  
  8588343e
- commented the awh mdp file · 1e439ef4
  Matti Javanainen authored Apr 21, 2023
  
  1e439ef4
Apr 20, 2023
- solvent: Added rdf and msd · 0170b01d
  Hector Mtz-Seara authored Apr 20, 2023
  
  0170b01d
- Sovent: clean notebook · 7b75bb35
  Hector Mtz-Seara authored Apr 20, 2023
  
  7b75bb35
- Solvent notebook · 0f5b26a9
  Hector Mtz-Seara authored Apr 20, 2023
  
  0f5b26a9