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.