This repository presents all codes created by Krishnendu Mukherjee (5th year CBE PhD) while working on various aspects of water vapor adsorption project (Check out the group at — https://www.computationalnano.org/team). These scripts includes:
- Job submission and input files for individual simulation (both Qchem and molecular simulations)
- Extraction scripts (extracting relevant data such as potential energy, water uptake, heat of adsorption etc.) from thousands of output files and arrange them in a CSV format.
- Python post-processing and data analysis for calculating electric potential for a 3D pore, hydrogen bond network analysis etc.
- Creating intermediate simulation data objects such as Idealized structures, models, Latin hypercube sampled structures etc.
- Scripts for visualizing the data via either Python (matplotlib or seaborn) or GNUplot (works splendidly for making surfaces/contours)