useful scripts for computational chemistry
Most scripts will probably require cctk and a working Python 3.7+ installation.
Given two input molecules, randomly arranges them in relation to each other. Allows for unbiased generation of different conformations of loosely-bound outer-sphere complexes (e.g. ion pairs).
Given an input structure, uses crest to generate new conformations and outputs Gaussian input files.
Given a list of output files, automatically sorts them by energy, removes duplicate conformations, and prints the low-energy conformations to new input files.
Corin Wagen