GBS

A bash script to set up and run simple GROMACS simualtions with.

Please refer to the trailed Course Report as a form of documentation.

Setup

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.

Startup

Simply run $/ bash main and select your prefered option.

The results of all executed simulations are located in base/states.