The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies.
General Features
- Support for building molecular models.
- Graphical user interface to a broad range of electronic structure theory types. Supported codes currently include NWChem, GAMESS-UK, Gaussian 03™, Gaussian 98™, and Amica. Other codes are registered based on user requirements.
- Graphical user interface for basis set selection.
- Remote submission of calculations to UNIX and Linux workstations, Linux clusters, and supercomputers. Supported queue management systems include PBS™, LSF™, NQE/NQS™, LoadLeveler™ and Maui Scheduler.
- Three-dimensional visualization and graphical display of molecular data properties while jobs are running and after completion. Molecular orbitals and vibrational frequencies are among the properties displayed.
- Support for importing results from NWChem, Gaussian 94™, Gaussian 98™, and Gaussian 03™ calculations run outside of the ECCE environment.
- Extensive web-based help.
The ECCE application software currently runs on Linux, Sun, and SGI workstations and is written in C++ using the X Window System Motif user interface toolkit and OpenGL graphics. Ongoing development is extending ECCE to support the setup and analysis of molecular dynamics simulations and specifically the NWChem MD module.
Please subscribe to our mailing list if you would like to receive announcements for new ECCE releases. It is a low volume mailing list (~3 emails per year) and the only way to learn of new releases without periodically checking this site.
ECCE is a component of the Molecular Science Software Suite (MS3) developed at Pacific Northwest National Laboratory. In 1999, MS3 was recognized by R&D Magazine as one of the top 100 technologically significant new products of the year.
Learn more about MS3...