Q-DFT - V 0.1.0
Quantum Density Functional Theory: a quantum algorithm to solve the Kohn-Sham self-consistent equations.
Gaussian to XYZ
This is a simple Python script to extract optimized geometry from Gaussian output files and store them as XYZ files. It can be coupled with a simple bash script for use in HPC environments.
Calculating Pseudo Dihedral Angle
A Python script to calculate the proper dihedral or pseudo dihedral angle from a PDB file. This code is developed to calculate the pseudo dihedral angle from a base-flip DNA during MD simulations.
GUI for Polyrate
A Python-powered graphical user interface for generating Polyrate input files from Gaussian output. This GUI is designed for beginners to easily create Polyrate input files.
