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- CCP7 is concerned with the calculation of theoretical models suitable for the interpretation of stellar and interstellar spectra. The CCP7 software library contains an extensive collection of state-of-the-art programs useful for modelling stellar atmospheres and interstellar clouds, and for synthesising the emergent spectra.
- Laboratory for Computational Astrophysics. The LCA develops and disseminates theoretical modeling software for astrophysics research.
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- The CCP2 Virtual Library is a set of links to program sources maintained by, but not restricted to, members of CCP2.
- FSfAPP - Free Software for Atomic and Plasma Physics.
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- BioCatalog - a database of bioinformatics software.
- CCP13 exists to focus the development of software used to analyze data from the wide variety of samples that give rise to fibre diffraction.
- EGO - A Parallel Program for Molecular Dynamics Simulations of Biomolecules.
- MMTK - The Molecular Modelling Toolkit is a program library for
- molecular modelling applications.
- Oxford Molecular Software - a Discovery Research company, supplying scientific software, research services, and information technology to the pharmaceutical, chemical, biotechnology, and academic markets.
- Theoretical Biophysics Group - NIH Resource for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign.
- VMD - Visual Molecular Dynamics designed for the visualization and analysis of biological systems such as proteins, nucleic acids, lipid bilayer assemblies, etc.
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- CCP14 - Single Crystal and Powder Diffraction, freely available crystallographic software.
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- Agile Molecule - Software for molecule modeling.
- CCL - Computational Chemistry List.
- CCP1 - a collaborative computational project broadly centred around the electronic structure of molecules.
- CCP6 is interested in all aspects of Heavy Particle Dynamics. In order to preserve its research results for future generations CCP6 maintains a program library. Codes are generally free to the UK academic community, but may be subject to certain restrictions on use.
- CHARMM - Chemistry at HARvard Macromolecular Mechanics.
- GAMESS - The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. GAMESS is maintained by the members of the Gordon research group at Iowa State University.
- Computing for Science CFS Ltd.
- Gaussian@SGI - SGI Gaussian Information Site.
- Gaussian, Inc. - The Official Gaussian Home Page.
- GROMACS - GROningen MAchine for Chemical Simulations.
- Hibridon - a program package to solve the close-coupled equations which occur in the quantum treatment of inelastic atomic and molecular collisions.
- HyperChem - Hypercube, Inc.
- Linux4Chemistry - Chemistry section of the WWW Virtual Library
- MakoLab - One of the main activities of MakoLab is creation, support and distribution of Scientific Software and scientific services.
- MOLFDIR - Relativistic Molecular Ab Initio Electronic Structure Calculations with the MOLFDIR Program Package.
- MOLPRO - quantum chemistry package.
- MOLSCAT - quantum nonreactive molecular scattering code.
- Oxford Molecular Software - a Discovery Research company, supplying scientific software, research services, and information technology to the pharmaceutical, chemical, biotechnology, and academic markets.
- NWChem - High Performance Computational Chemistry Software.
- Q-Chem, Inc.- Developer and provider of Quantum Chemistry Software.
- Quantum Chemistry Program Exchange - a not for profit organization which is based in the Dept. of Chemistry at Indiana University. The primary purpose of QCPE is to promote the practice of Computational Chemistry. We do this by gathering and distributing computer software for chemistry and related fields.
- Semichem - provider of solutions for computational chemistry.
- Software and Computers in Chemistry.
- TINKER - the TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for polypeptides.
- The Truhlar Group - Computational Chemistry Research & Software.
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- CCSE - freely available software packages developed by the Center for Computational Sciences and Engineering and its collaborators.
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- The CCP3 software library contains a variety of packages for the calculation of surface properties and the analysis of surface science experiments. CCP3 is actively involved in negotiating access to new codes from leading research groups around the world, and hence the library is constantly expanding.
- Moldy - a general-purpose molecular dynamics simulation program.
- ESM Software - Software for Materials Science.
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- CCLRC Computational and Scientific Engineering Department -Numerical analysis links .
- Computational Geometry Software.
- GAMS - NIST Guide to Available Mathematical Software.
- Harwell Subroutine Library is a suite of ANSI Fortran 77 subroutines and Fortran 90 modules for scientific computation written by members of the Numerical Analysis Group and other experts.
- HPC-Netlib - Netlib's High Performance Math Software.
- Linear Algebra - Jack Dongarra's list freely available LA software.
- MathSource - Mathematica software.
- Mathtools - is a technical computing portal for all scientific and engineering needs. The portal is free and contains over 20,000 useful links to technical computing programmers, covering Fortran, Excel, Java, MATLAB and others.
- The NAG Library - libraries for the solution of mathematical problems.
- NCAR's collection of mathematical and statistical software.
- Netlib - main index of software libraries.
PORT - The PORT Mathematical Subroutine Library (third edition) is a collection of Fortran 77 routines that address many traditional area of mathematical software, including approximation, ordinary and partial differential equations, linear algebra and eigensystems, optimization, quadrature, root finding, special functions, and Fourier transforms, but excluding statistical calculations.
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