Molecular Science Software Suite
Molecular science software development is focused on the Molecular Science Software Suite, MS3. [Winner of a 1999 R&D 100 Award and a 2000 FLC Award].
MSC News
Additional Information
MS3 is a comprehensive, integrated set of tools that enables scientists to understand complex chemical systems at the molecular level by coupling the power of advanced computational chemistry techniques with existing and rapidly evolving high-performance, massively parallel computing systems. The suite includes NWchem, Ecce, and ParSoft.
- The Northwest Computational Chemistry Software (NWChem) NWChem Homepage is molecular modeling software developed to take full advantage of the advanced computing systems installed. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations of macromolecular and solution systems. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. NWChem is scaleable to both problem size and machine size on a wide range of parallel computing systems.
- The Extensible Computational Chemistry Environment (Ecce) Ecce Homepage is a domain encompassing problem-solving environment for molecular modeling, analysis, and simulation. Key functions include integrated use of computational chemistry methods, management of data from molecular computations, and data analysis and visualization of molecular properties. Ecce provides the computational chemist with an efficient environment and unified interface for setting up, running, and analyzing NWChem and other calculations.
- The Parallel Software Development Tools (ParSoft) ParSoft Homepage provide the high-performance, efficient, and portable computing libraries and tools that enable NWChem to run on a wide variety of parallel computing systems with leading-edge performance and scalability. ParSoft is targeted at both common and specific research requirements. The parallel software includes the Global Array toolkit, which provides an efficient and portable "shared-memory" programming interface for distributed-memory computers; the ARMCI, a portable one-sided communication library; the Parallel Eigensolver (PeIGS) Library for solving linear algebra on parallel architectures; ChemIO, a parallel input/output library; and MA (Memory Allocator) a library for managment of local memory.
Software Export Control Statement
The following statement applies to all EMSL software that may be available through EMSL web site:
Please note that this software may be restricted from export to certain destinations in accordance with U.S. Government regulations and policy. Evidence of nationality and authenticity of requestor may be required.
None of the Software or underlying information or technology may be downloaded or otherwise exported or re-exported (i) into (or to a national or resident of) Cuba, Iraq, Libya, North Korea, Iran, Syria or any other country to which the U.S. Government has embargoed goods; or (ii) to anyone on the U.S. Treasury Department's list of Specially Designated Nationals or the U.S. Commerce Department's Table of Denial Orders. By downloading or using the Software, you are agreeing to the foregoing and you are representing and warranting that you are not located in, under the control of, or a national or resident of any such country or on any such list.
