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A National User Facility for the Scientific Community

Software

Research at EMSL also involves the development of software products that are available to the public.

EMSL Collaboratory - enables interactions among researchers, overcoming geographical boundaries. The Collaboratory relies on the development of new communications technologies - shared computer displays, electronic notebooks, virtual reality collaboration spaces - and an integration of these technologies with current videoconferencing and email capabilities.

Molecular Science Software Suite (MS3) - a unique, comprehensive, integrated suite of software for computational chemists. It is the first general-purpose software that provides access to high-performance, massively parallel computers for a broad range of applications. MS3 has three components:

  • Ecce - comprehensive, integrated, problem-solving environment
  • NWChem - high-performance molecular modeling software that runs on parallel computing systems
  • Global Arrays (GA) - an efficient and portable "shared-memory" programming interface for distributed-memory computers.

Gold - Gold is an open source accounting system that tracks resource usage on High Performance Computers. It acts much like a bank in which accounts are established in order to pre-allocate which users and projects can use resources on which machines and over which timeframes. Gold supports familiar operations such as deposits, withdrawals, transfers and refunds. It provides balance and usage feedback to users, managers, and system administrators.

NCRR Software - The National Center for Research Resources (NCRR) funds a collection of software tools for use at EMSL's High-Performance Mass Spectrometry Facility.