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 ExperimentsPsi4
Open-Source Software for High-Throughput Quantum Chemistry made by the Sherrill Research Group at Georgia Institute of Technology.
Submit a Job ExperimentsNAMD
A molecular dynamics package from the Theoretical and Computational Biophysics Group at the University of Illinois Urbana Champaign
Submit a Job ExperimentsWhat 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.