A bash script to set up and run simple GROMACS simualtions with.
Please refer to the trailed Course Report as a form of documentation.
The packmol executable needs to be inside a 'packmol' folder in the /tools directory.
Place your molecules into a respective folder under the base/mols directory.
Simply run $/ bash main and select your prefered option.
The results of all executed simulations are located in base/states.
