Examples

List of examples

• Protein in water/glycerol
• Polyacrylamide in DMDF
• POPC membrane in water/ethanol
• Glycerol/water mixture

How to run these examples

1 Download and install Julia

To run the scripts, we suggest the following procedure:

1. Create a directory, for example example1.
2. Copy the required data files, indicated in each example.
3. Launch julia in that directory, activate the directory environment, and install the required packages. This is done by launching Julia and executing:

   import Pkg 
   Pkg.activate(".")
   Pkg.add(["ComplexMixtures", "PDBTools", "Plots", "LaTeXStrings", "EasyFit"])
   exit()

4. Copy the code of each script in to a file, and execute with:

   julia -t auto script.jl

   Alternativelly (and perhaps preferrably), copy line by line the content of the script into the Julia REPL, to follow each step of the calculation. For a more advanced Julia usage, we suggest the VSCode IDE with the Julia Language Support extension.