The Extensible Computational Chemistry Environment (Ecce) is an extensible computing environment for molecular modeling, analysis, and simulation. It is the first comprehensive, integrated problem-solving environment developed for computational chemistry. Ecce simplifies the work of doing computational chemistry calculations by providing tools and a unified interface for chemists to interact with
Ecce's extensible structure is designed to accommodate new codes, tools, data, and machine resources.
To have the flexibility for handling a wide variety of chemical systems, most computational chemistry codes support a large number of input parameters. Ecce's unified interface means that chemists can learn a single set of tools to work with multiple computational codes and perform many common types of calculations without needing to recall the input syntax for those codes. Structures created for use with one code can be reused in a different calculation using another code.
Ecce currently supports the NWChem 4.0 , Gaussian 03, Gaussian 98 , and Amica computational codes.
All Ecce users have access to reference basis sets, molecular structures, and periodic table information. You can create your own collections of calculations and molecular structures. Collections of calculations are visualized and manipulated in a Calculation Manager tool with calculation results reported and viewable in a Calculation Viewer tool.
Ecce is built around an object-oriented data model and a data server implemented on a WebDAV-enabled Web server (WebDAV = Distributed Authoring and Versioning). The data model is designed to accommodate both experimental and computational results. The data server is designed to contain meaningful chemistry objects that can be stored, queried, and readily manipulated for use in computational codes and other chemistry tools in Ecce. The Ecce interface allows chemists to make smooth use of the data server data in building computational chemistry calculations and in storing, visualizing, and analyzing the results.
The data objects make the software highly extensible to software applications. Applications built to handle the standard set of data objects can be used as Ecce tools.
Ecce manages the submission and execution of computational code calculations on networked high-performance computers. Ecce's Job Launcher tool permits transparent password access to these distributed computing resources, managing and hiding the complexity of using multiple machines over the network.
|Views and Visualizations in Ecce||Ecce Tool|
|Visual hierarchy of projects and calculations stored on Web server||Calculation Manager|
|Graphic 3D visualizations of chemical systems or structures
Graphic 3D visualizations of MD trajectory calculations from NWChem
|Graphic 3D visualizations of prebuilt molecular structures||Structure Library|
List and tables of inputs and outputs from a single calculation
Graphic 3D visualizations of the chemical system and calculated properties (such as isosurfaces for molecular orbitals and electron density, animations of normal modes and geometry trace results)
|Ecce Online Help
Revised: May 7, 2004