Awesome

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

CANDO | Amber | ThirdLaw Technologies

Demos

• 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.