Computational Science — ICCS 2003

Volume 2660 of the series Lecture Notes in Computer Science pp 122-131


The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry

  • Gary BlackAffiliated withPacific Northwest National Laboratory
  • , Karen SchuchardtAffiliated withPacific Northwest National Laboratory
  • , Debbie GracioAffiliated withPacific Northwest National Laboratory
  • , Bruce PalmerAffiliated withPacific Northwest National Laboratory

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The Extensible Computational Chemistry Environment (Ecce) is a suite of distributed applications that are integrated as a comprehensive problem solving environment for computational chemistry. Ecce provides scientists with an easily used graphical user interface to the tasks of setting up complex molecular modeling calculations, distributed use of high performance computers, and scientific visualization and analysis. Ecce’s flexible, standards-based architecture is an extensible framework that represents a significant milestone in production systems, both in the field of computational chemistry and problem solving environment research. Its base problem solving architecture components and concepts are applicable to problem solving environments beyond the computational chemistry domain.