Computational chemistry software for undergraduate teaching and research.

All without the hassle of compiling, installing, and maintaining software and hardware. Login or register at the top right to get full access to the system, or learn more about using ChemCompute in your class teaching.

Select a chemistry package:

GAMESS

The General Atomic and Molecular Electronic Structure System, a quantum chemistry package made by the Gordon Research Group at Iowa State University.

Submit a Job Experiments

Psi4

Open-Source Software for High-Throughput Quantum Chemistry made by the Sherrill Research Group at Georgia Institute of Technology.

Submit a Job Experiments

TINKER

A molecular dynamics package from the Jay Ponder Lab.

Submit a Job Experiments

NAMD

A molecular dynamics package from the Theoretical and Computational Biophysics Group at the University of Illinois Urbana Champaign

Submit a Job Experiments

Jupyterhub and Psi4

Analyze data and run quantum calculations in Python

Use Jupyterhub / Psi4

What powers ChemCompute?

Calculations submitted in ChemCompute are powered on three external clusters.

Jetstream

Available for use to all users. A cloud cluster consisting of up to 10 nodes (10 cores each). The cluster will grow as more jobs are submitted. Great for small jobs because it has little overhead

Expanse

A cluster at the San Diego Supercomputing Center, with 728 nodes (128 cores per node). Available for use to registered users and undergraduate classes. Good choice for large jobs

Bridges2

A cluster at the Pittsburg Supercomputing Center, with 488 nodes (128 cores per node). Available for use to registered users and undergraduate classes. Good choice for large jobs.