Commits · main · Claire LOISON / Practical Sessions Molecular Dynamics ENSL M1 · GitLab

GITLAB iLM - Institut Lumière Matière

Snippets Groups Projects

Apr 17, 2023
- changed the keyword to see which variables are changed automatically by the notebook · 10a8e403
  Claire LOISON authored 2 years ago
  
  10a8e403
- changed the keyword to see which variables are changed automatically by the notebook · b4ef8373
  Claire LOISON authored 2 years ago
  
  b4ef8373
- added some gmxsource data to find the locally compiled gromacs. problems in the new computing room · e7b8c9c2
  Claire LOISON authored 2 years ago
  
  e7b8c9c2
- Merge branch 'cloison-main-patch-91971' into 'main' · 233c5e33
  Claire LOISON authored 2 years ago
  233c5e33
- Update README.md · 265adb61
  Claire LOISON authored 2 years ago
  
  265adb61
Mar 17, 2022
- error in the first plot, changed the name of the axis · 7e563ae1
  Claire LOISON authored 3 years ago
  
  7e563ae1
- updated the pdf of the course and added the article by L. Verlet · f5b7f40d
  Claire LOISON authored 3 years ago
  
  f5b7f40d
- update the course pdf file · 72814eed
  Claire LOISON authored 3 years ago
  
  72814eed
Mar 16, 2022
- some more questions and answers · 78de53f4
  Claire LOISON authored 3 years ago
  
  78de53f4
- some more questions and answers · c1737430
  Claire LOISON authored 3 years ago
  
  c1737430
- some more questions and answers · d551de41
  Claire LOISON authored 3 years ago
  
  d551de41
- some more questions and answers · 9fe747c7
  Claire LOISON authored 3 years ago
  
  9fe747c7
- some more questions and answers · 99c99887
  Claire LOISON authored 3 years ago
  
  99c99887
- let the student save some plots · cddf2968
  Claire LOISON authored 3 years ago
  
  cddf2968
- let the student do the second rdf after minimization · c21fec52
  Claire LOISON authored 3 years ago
  
  c21fec52
- let the student do the random positions · 4bebc65a
  Claire LOISON authored 3 years ago
  
  4bebc65a
- initial condition are random ones · ebfa667b
  Claire LOISON authored 3 years ago
  
  ebfa667b
- added a question · 5b6ac68d
  Claire LOISON authored 3 years ago
  
  5b6ac68d
- removed old mdp files · 62ffd146
  Claire LOISON authored 3 years ago
  
  62ffd146
- removed old mdp files · 09685661
  Claire LOISON authored 3 years ago
  
  09685661
- added the gmxsource variable, the student should find it · 5fa179f3
  Claire LOISON authored 3 years ago
  
  5fa179f3
- removed the data from the topology · 016f9f6f
  Claire LOISON authored 3 years ago
  
  016f9f6f
- removed answers for the students · 63add2cb
  Claire LOISON authored 3 years ago
  
  63add2cb
Mar 13, 2022
- deactivated biobb grmx mdrun · 6971cc7f
  Claire LOISON authored 3 years ago
  
  6971cc7f
- added the script to use gromacs without biobb · d8335760
  Claire LOISON authored 3 years ago
  
  d8335760
- add prod.mdp · 82f885b9
  Claire LOISON authored 3 years ago
  
  82f885b9
- found a bug about the prod run and added the possibility to begin on a grid · 194995e5
  Claire LOISON authored 3 years ago
  
  194995e5
Mar 03, 2022
- Upload New File · 50b2f47b
  Claire LOISON authored 3 years ago
  
  50b2f47b
Mar 02, 2022
- Update README.md for the biobb kernel · 480ed328
  Claire LOISON authored 3 years ago
  
  480ed328
- Update README.md, added the TPWD variable for installation outside CBP · 4f8cb204
  Claire LOISON authored 3 years ago
  
  4f8cb204
- Merge branch 'master' into 'main' · 4c39292f
  Claire LOISON authored 3 years ago
  4c39292f
- add environment.yml for people outside CBP. Not well tested · eb3f452d
  Claire LOISON authored 3 years ago
  
  eb3f452d
- Update README.md to add some instruction and file for people outside CBP. not... · e56d87c4
  Claire LOISON authored 3 years ago
  e56d87c4
Dec 13, 2021
- added the option to avoid storing the trajectories for the production run · 2ac0329c
  Claire LOISON authored 3 years ago
  
  2ac0329c
- added the option to remove the temporary files · 98d5aacc
  Claire LOISON authored 3 years ago
  
  98d5aacc
- added the option to remove the temporary files · 3b14d69e
  Claire LOISON authored 3 years ago
  
  3b14d69e
- added a cell to redo the simulations for different densities · 09657b3c
  Claire LOISON authored 3 years ago
  
  09657b3c
- added a cell to redo the simulations for different densities · 58354922
  Claire LOISON authored 3 years ago
  
  58354922
- added the option to remove the temporary files · 74df565b
  Claire LOISON authored 3 years ago
  
  74df565b
- changed the way the working directory is done : trhough the TPWD environement... · daefa542
  Claire LOISON authored 3 years ago
  daefa542