Chem Compute
computing
computational
lab
website
quantum
mol dynamics
The Chem Compute website allows students to easily access state-of-the-art computational software for free. Our hope is that this will enable faculty to incorporate computational chemistry into their undergraduate teaching and research curriculum without the hassle of compiling, installing, and maintaining software and hardware. Instructors are encouraged to use this site in their classes. The service is completely free and you don’t need to ask permission.
Prepared experiments:
GAMESS (ab initio)
- Electron-Electron_Repulsion
- Molecular Orbitals, Vibrational Spectra, and Relative pKa Calculations
- Calculate a Potential Energy Surface of CO by varying the bond length
- Transition State Theory: Kinetics of Ammonia Production
- Dihydrogen Potential Energy Curve
TINKER (molecular dynamics)
- How to perform MD calculations
NAMD (molecular dynamics)
- How to perform MD calculations with NAMD
Jupyter
- How to user Jupyterhub