Commits · 3411176109fff6c334050e101700492cc1057657 · courses / Gromacs · GitLab

Apr 25, 2023
- 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
- updated positions.dat for a smaller bilayer · cd902cc8
  Javanainen Matti authored Apr 20, 2023
  
  cd902cc8
- Added link to paper + youtube video · 8791b317
  Javanainen Matti authored Apr 20, 2023
  
  8791b317
- added link to paper + youtube video · 841bcf20
  Javanainen Matti authored Apr 20, 2023
  
  841bcf20
- Merge branch 'main' of gitlab.com:hseara/spring_school2023_notebooks into main · 3d074bcd
  Javanainen Matti authored Apr 20, 2023
  
  3d074bcd
- lastfile fixed by Ricky the saviour. Added some figures as well. Works like a charmm (not 36) · f7701680
  Javanainen Matti authored Apr 20, 2023
  
  f7701680
- Membrane_protein: Changed paths figures Notebook · 1ed8a68c
  Hector Mtz-Seara authored Apr 20, 2023
  
  1ed8a68c
- Membrane_protein: Moved figuures to figs · f16aa5b9
  Hector Mtz-Seara authored Apr 20, 2023
  
  f16aa5b9
- missing figure · 795c02d2
  Javanainen Matti authored Apr 20, 2023
  
  795c02d2
- Figures · ca248b76
  Javanainen Matti authored Apr 20, 2023
  
  ca248b76
- ideas for flip-flop analysis, incomplete · 5fc14ee3
  Javanainen Matti authored Apr 20, 2023
  
  5fc14ee3
Apr 19, 2023
- switched to GROMACS hydrogen bonding analysis. NGL is fine. Added some figures... · 702c6c60
  Matti Javanainen authored Apr 19, 2023
  702c6c60
- nglview working, only 'lastfile' issue remains · c7466c3b
  Matti Javanainen authored Apr 19, 2023
  
  c7466c3b
- Unified the handling of the MOLNAME variable into Python variable · 63b28f1d
  Matti Javanainen authored Apr 19, 2023
  
  63b28f1d
Apr 18, 2023
- Updates, hydrogen analysis not working with gro files · 9ef682cd
  Matti Javanainen authored Apr 18, 2023
  
  9ef682cd