What is Ecce?

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

• computational chemistry codes and methods
• a well-designed chemistry data model and data server
• distributed network computing resources, including high-performance parallel computing systems
• useful views and visualizations of computational results and other data server data
• 3D building and visualization of chemical systems, including large molecular residues imported from Protein Data Bank files for molecular dynamics (MD) calculations or chemical systems created in the Ecce Builder tool and converted to residues by the Builder's MD Toolkit.

Ecce's extensible structure is designed to accommodate new codes, tools, data, and machine resources.

Computational Chemistry Codes and Methods

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.

Data in Ecce

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.

Networked Computing Resources

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