ECCE is a domain encompassing problem-solving environment for computational chemistry. ECCE is composed of a suite of distributed client/server UNIX based Graphical User Interface applications seamlessly integrated together. The resulting environment enables research scientists to transparently utilize complex computational modeling software accessing high-performance compute resources from their desktop workstations.
The ECCE application software currently runs on Linux workstations. See platform requirements for more information.
The ECCE software architecture is based on an object-oriented chemistry data model to support the management of computational and experimental molecular data. A flexible high performance data management component, based on web technologies for data interchange and Extensible Markup Language (XML) for data storage, has been developed by the ECCE team. The environment is built for extensibility to support new computational codes and new capabilities through script files for managing both code input and output rather than reworking the core applications.
- Support for building molecular models
- Three-dimensional direct manipulation builder
- Symmetry building operations and symmetry recognition
- Periodic table interface with customizable atomic colors and radii
- Manipulation and preparation of large molecular systems for molecular dynamics calculations
- Import and export of structures in a variety of standard file formats
- Infinite undo capability
- User created libraries of molecular structures maintained in a database
- Over 7000 structures currently contained in the Structure Library including complete sets of the standard amino acids and DNA and RNA nucleotides.
- Graphical user interface to a broad range of electronic structure theory types. Supported codes currently are
- Gaussian 03
- Gaussian 98
- Graphical user interface for basis set selection
- Over 240 basis sets are currently contained in the Basis Set Library
- Basis set coverage can be specified for overall structure or on an element-by-element basis
- Exponents, coefficients, detailed reference and citation information is available for each basis set
- Export of basis sets to several computational code file formats is possible.
- Remote submission of calculations to UNIX and Linux workstations, Linux clusters, and supercomputers. Supported queue management systems are
- Maui Scheduler.
- Remote communications are handled using industry standard protocols
- Globus (developed by Argonne National Laboratory).
- No installation beyond the computational code and the perl scripting lanuage is required on the remote compute servers (including no requirement for a "root" daemon).
- Three-dimensional visualization and graphical display of molecular data properties while jobs are running and after completion
- Vibrational frequencies
- Molecular orbitals
- Spin and electron densities
- Dipole, quadrupole, etc. moments
- Mulliken charges
- Geometry optimization steps
- Molecular dynamics trajectories.
- Support for importing results from NWChem, Gaussian 94, Gaussian 98, and Gaussian 03 calculations run outside of the ECCE environment.
- Extensive web based help.