CANDO Demos

This repository will aid new users of CANDO get farmiliar with the JupyterLab environment as well as the CANDO software platform.

Computer Aided Nanomaterial Design and Optimization

Loading a PDB file, parameterizing an alanine amino acid.
Basic programming in common-lisp, designing an optimized catalyst.
Thermodynamic integration from an optimized molecular map using AmberMD pmemd.GPUs.
Positional analouge scanning from reaction based SMIRKS input.
PASTI - Positional Analouge Scan with Thermodynamic Integration of output.