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.

Name		Name	Last commit message	Last commit date
Latest commit History 125 Commits
.github/workflows		.github/workflows
apps/load-a-pdb		apps/load-a-pdb
data		data
development-demos		development-demos
docs		docs
kernels		kernels
scripts		scripts
.gitignore		.gitignore
00-Welcome-and-README.ipynb		00-Welcome-and-README.ipynb
01-Load-a-pdb-file-and-visualize.ipynb		01-Load-a-pdb-file-and-visualize.ipynb
02-thermodynamic-integration-demo.ipynb		02-thermodynamic-integration-demo.ipynb
03-sketch-thermodynamic-integration.ipynb		03-sketch-thermodynamic-integration.ipynb
05-Exploring-catalyst-designs.ipynb		05-Exploring-catalyst-designs.ipynb
10-bsla-solvate-protein.ipynb		10-bsla-solvate-protein.ipynb
12-macrocycle-dynamics.ipynb		12-macrocycle-dynamics.ipynb
13-Using-Jupyter-Notebooks-with-Cando.ipynb		13-Using-Jupyter-Notebooks-with-Cando.ipynb
Dockerfile		Dockerfile
README.md		README.md
demo-02.tirun		demo-02.tirun
demo-03.tirun		demo-03.tirun