Other Resources
Quantum Chemistry
Psi4 Education
https://psicode.org/posts/psi4education/Links to a number of free software labs for Psi4 and WebMO, including learning the Hartree-Fock procedure, machine learning with quantum chemistry and scikit-learn, and determining structure from microwave spectroscopy.
Teaching with Q-Chem
https://www.q-chem.com/learn/This page contains a selection of teaching resources which are freely available for instructors to use, including tips on using Q-Chem and the IQmol interface in the classroom, video tutorials, presentations, and guest lectures. There is also a selection of computational chemistry lab assignments, which can be given as homework or used as in-class exercises.
Classical Molecular Simulation
Alchemistry.org
http://alchemistry.orgA website with instruction and resources for best practices in performing alchemical molecular simulations.
Lemkul MD tutorials
http://www.mdtutorials.com/)Justin Lemkul’s popular tutorials for GROMACS, CHARMM, and OpenMM
Software Resources
ChemCompute
https://chemcompute.org/A resources allowing access to computational chemistry software for undergraduate teaching and research without needing a local installation.
Deep Learning for Molecules and Materials
https://dmol.pub/Andrew White’s popular interactive online book for on data sccience and machine learning for handling molecules.
MolSSI Education
http://education.molssi.orgMolSSI offers a number of education workshops for students and post docs in the computational molecular sciences. These workshops cover a range of material, from basic scripting to writing programs which use MolSSI Best Practices.
Software Carpemtry
https://software-carpentry.org/Software Carpentry is an organization has been teaching researchers the computing skills they need to get more done in less time and with less pain, including using Unix, Python, R, and Git.