MD Permeation Plots

Publication-quality figure-generation script for results produced from molecular dynamics simulations of molecules permeating through a biological membrane

To write

Create a work folder where the source data will be located and where the figures will be produced. The folder should the following:
1. A folder called "source_data" which should have the following subfolders:
  1. pmf
  2. diffusion
  3. resistance
  4. hbonds
2. (Optional) A folder called fonts which includes the fonts to be used in the figures (for journal requirements).
Download the folder of the script in the same folder as the work folder. The folder structure should now look like:
- Add the folder structure
Load the virtual environment that is required for the script to run.
- In Windows (Powershell):
  1. Open Powershell
  2. Enable ps1 scripts by changing the execution policy. Simply type:
```
Set-ExecutionPolicy Unrestricted
```
  3. Load the virtual environment. If you are in the work directory, type:
```
.\MD_permeation_plots\venv\Scripts\activate.ps1
```
  4. Powershell command line should now show (venv) before the prompt.
- In GNU/linux (Bash): To write
- In MacOS (Bash): To write
Execute the script by typing:
```
python .\MD_permeation_plots\main.py
```

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
.idea		.idea
classes		classes
venv		venv
README.md		README.md
main.py		main.py