Colon-Lab-codes

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:

1. Job submission and input files for individual simulation (both Qchem and molecular simulations)
2. 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.
3. Python post-processing and data analysis for calculating electric potential for a 3D pore, hydrogen bond network analysis etc.
4. Creating intermediate simulation data objects such as Idealized structures, models, Latin hypercube sampled structures etc.
5. Scripts for visualizing the data via either Python (matplotlib or seaborn) or GNUplot (works splendidly for making surfaces/contours)