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The UKCP-MSI Agreement

January 1999 saw the start of a renewable, three-year agreement between UKCP, Molecular Simulations Inc. (MSI now Accelrys) and Daresbury Laboratory which provides a new framework for the development and application of the CASTEP code. The agreement embraces an aggressive development programme and generous distribution rights, and provides a strong UK focus for the plane-wave DFT community. This agreement rests on a long history of CASTEP development and groundbreaking applications.

Key Components and Highlights

  • Source code available to UK academics
  • "Agreed developments": Linear-Response implementation at Daresbury
  • "Additional Developments": the nine UKCP Groups to contribute from their research
  • Parallel developments by Fujitsu/Daresbury
  • All developments channeled into single, high performance high-specification code
  • Partners academic research, software specialists, high-performance computing and broad user base

UKCP-MSI agreement: Press Release (19th March 1999)

Keywords: Industry/academic technology transfer, Computer simulation, Materials research.

COLLABORATION ADVANCES INDUSTRIAL COMPUTATIONAL MATERIALS DESIGN - PROVIDES FREEWARE TO UK UNIVERSITIES


Cambridge, UK, 19 March 1999. Molecular Simulations Inc. (MSI) and the UK Car-Parrinello (UKCP) consortium announce an agreement to develop and validate ground-breaking molecular simulation software. MSI will commercialize world-leading advances from UK academic laboratories, helping industrial researchers to design better catalysts, semiconductors, and ceramics. MSI's CASTEP software will be free to UK universities.

New Methods Revolutionize Materials Research

The emergence of powerful computational methods such as CASTEP, originally developed at Cambridge University, is driving rapid growth of molecular simulation in industries such as chemicals, petrochemicals, and electronics. CASTEP is a highly sophisticated quantum mechanics program for accurate prediction of atomic-level processes in solid state materials. These processes critically impact manufacture of materials, chemicals, and electronic components.

The United Kingdom Car-Parrinello Consortium (UKCP)

The United Kingdom Car-Parrinello consortium (UKCP) was formed in 1990 to exploit the power of parallel supercomputers for first-principles simulations. Coordinated by Professor Mike Gillan at University College London, UKCP consists of nine partners, including Cambridge University and Daresbury Laboratory. These partners collaborate on a range of scientific projects in the physics and chemistry of solids and liquids.

Dr. Nic Harrison of Daresbury Laboratories and UKCP comments, "This collaboration not only integrates the best CASTEP developments in a single software environment, it also dramatically widens access to the latest quantum mechanics methods for the academic community. This will greatly assist development, validation, and application of this important technology."

Dr. Mike Stapleton, MSI's Vice President and General Manager, Materials Science, comments: "Through this agreement the CASTEP software will be continually enhanced with new and improved capabilities developed by UKCP members. We are delighted to facilitate the transfer of some of the world's best computational technology direct to industrial researchers."

Molecular Simulations Inc. (MSI) is a leading provider of simulation software for predicting the structure and properties of materials and chemical systems. MSI software helps the world's foremost industrial research teams to solve commercially significant problems and accelerate product discovery and development. MSI is a subsidiary of Pharmacopeia, Inc. (Nasdaq: PCOP).

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