Skip to content

README.md

Latest commit

 

History

History
6 lines (5 loc) · 805 Bytes

README.md

File metadata and controls

6 lines (5 loc) · 805 Bytes

Steps to run the osmotic pressure simulations for K-PFOS (H1T4 molecules)

  1. Generate simulation cells coordinates for the concentration range wanted using the Jupyter Notebook 0.KPFOS.genCmds.ipynb
  2. Carry out the simulations using the LAMMPS software by running the command bash run.bunch.sh in the folder H1T4-PFOS-K-1. It will create folders for each concentration and run number with a name consisting of N-{#surfactants}-{run#}
  3. Merge the results using the command python 1.1.merge.results.py H1T4-PFOS-K-1. It will save a csv file: df.H1T4-PFOS-K-1.saved.csv.gz
  4. Analyze the results and determine the CMC with the Jupyter Notebook 1.2.Post.Analysis.H1T4.PFOS-K.ipynb