Each project folder has its own scripts. These scripts have kept me warm on cold, lonely nights during my PhD. I hope they comfort you as well.

• DES-DES houses scripts for simulating nultiple DESs in a box.
• DES-IRC scripts are for the automation of lots of simulations e.g. if you have 500 DESs to simulate and analyze.
• DES-Water scripts are for simulating mixtures of aqueous DES systems.
• alpha-fold scripts are for the analysis of the fairness of the proteing structure predictions of AlphaFold2
• deepchem scripts handle a host of scenarios for training ML models using the DeepChem package.
• des-ml scripts can be used to train ML algorithms using the HB features of DES systems. The models can predict which systems will form DESs or not.
• interface scripts help analyze hydrogen bond properties of DES-Water inetrfaces.
• jupyter-scripts are a group of jupyter notebooks that make iterative analysis of MD data easier.
• lab-gpu scripts help with a bunch of house-cleaning operations on a local workstation.
• metadynamics are for running well-tempered metadynamics simulations of plastic extraction using DESs.
• multi-view scripts help with protein structure prediction using sequences and contact maps.
• orca scripts for running QM jobs on ORCA.
• plastic-extraction scripts help set up and run MD simulations for DES-Water extraction processes.
• template-md are boiler-plate codes for running MD simulations on HPC clusters. The scripts also calculate properties like RDF, HB number and lifetime.