Grid Chem: Computational Chemistry Grid

GridChem is an open-source Java application to launch and monitor computational chemistry calculations on Computational Chemistry Grid supercomputers from remote sites. The GridChem interface allows users to submit and monitor quantum chemistry jobs run on any computer on which they have an allocation, without having to log in multiple times or to remember the unique features of each system. For users without allocations, or those wishing for larger allocations on production systems, we provide a "community" account. Through the community account, users gain full use of the Computational Chemistry Grid while still maintaining the integrity and security of their data.

GridChem currently supports submission of Gaussian03, GAMESS, and NWChem jobs. As the Computational Chemistry Grid user community grows, we intend to integrate several other quantum chemistry applications such as Molpro, Qchem, Aces, etc. into this interface.

For users who rely on home-grown codes, GridChem's Secure Shell interface allows for more generic job submission. To facilitate more robust, intelligent creation of input files, we have integrated a molecular editor into GridChem. In addition, we provide mechanisms for retrieving output files from the remote hosts along with a set of parsing utilities to create graphs and geometries extracted and viewed as molecular models.

CCT Project leaders
• Senior Staff
o Dr. Gabrielle Allen (CCT/Computer Science)
o Dr. Shantenu Jha (CCT)
o Kathryn Traxler (CCT)
o Dana Brown (Physics)
o Randal Hall (Chemical Engineering)
o Les Butler (Chemical Engineering)
o Bin Chen (Chemical Engineering)
o Archit Kulesthra (CCT)

• Graduate Students
o Robert Collyer
o Lacramioara Negureanu
o Sam Keasler

The Campus Connection
Through CCT, LSU is granted access to the Computational Chemistry Grid, allowing great collaboration of cyberinfrastructure to solve chemistry problems.


GridChem CCG is sponsored by the National Science Foundation (grant 0438312).


The Center for Computational Sciences – University of Kentucky https://www.ccs.uky.edu/

National Center for Supercomputing Applications – University of Illinois – Urbana-Champaign

Texas Advanced Computing Center, University of Texas

Ohio Supercomputer Center

National Science Foundation

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