Cactus is a general, modular, parallel environment for solving systems of partial differential equations. The code has been developed over many years by a large international collaboration of numerical relativity and computational science research groups and can be used to provide a portable platform for solving any system of partial differential equations.
ChemApp is a programming tool from the area of computational thermochemistry. It is a library consisting of a rich set of subroutines, based on the thermodynamic phase equilibrium calculation module of ChemSage. It permits the calculation of complex, multicomponent, multiphase chemical equilibria and their associated energy balances. ChemApp is available as object code for a wide range of platforms and as a shared library/DLL. ChemApp "light" is the free version of ChemApp, and although it is restricted in two ways compared to the regular version, it gives you almost the same functionality.
EGO is a program to perform molecular dynamics simulations on parallel as well as on sequential computers. Supported parallel machines include the Hitachi SR8000, CRAY-T3E, IBM-SP2, Fujitsu VPP700, Parsytec-CC under PARIX, and inhomogeneous clusters of UNIX workstations under PVM or MPI. EGO also runs sequentially on any decent UNIX workstation, even Windows95/NT PC's (with a GNU-C compiler) can be used.
Jmol is a Free, Open Source molecule viewer and editor. It is a collaboratively developed visualization and measurement tool for chemical scientists. Jmol is an active project, and there are new features being added to it on a daily basis. Users are encouraged to modify it to fit their needs and to contribute their changes to the project.
VMD (Visual Molecular Dynamics) is designed for the visualization and analysis of biological systems such as proteins, nucleic acids, lipid bilayer assemblies, etc. It may be used to view more general molecules, as VMD can read standard Protein Data Bank (PDB) files and display the contained structure. VMD provides a wide variety of methods for rendering and coloring a molecule: simple points and lines, CPK spheres and cylinders, licorice bonds, backbone tubes and ribbons, cartoon drawings, and others. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. In particular, VMD can act as a graphical front end for an external MD program by displaying and animating a molecule undergoing simulation on a remote computer. VMD uses OpenGL and OpenGL Programmable Shading Language for high performance rendering of large structures.
uLan Driver provides 9-bit character message- oriented communication protocol that is transferred over an RS-485 link. The physical layer consists of one twisted pair of leads, and RS-485 transceivers. Supported hardware includes OX16C954 PCI based add-on cards, USB-to-uLan converters, the i82510 RS-485 card, or simple active converter dongle for standard PC RS-232 ports. The whole set of libraries and support tools is available for building embedded devices. They range from low level firmware boot-loaders and debugging tools up to object oriented properties browsing and manipulation and process data communication channels mapping.
Folding@home simulates protein folding. We do not entirely understand how proteins actually operate, but one important step is to study how proteins self-assemble or "fold." This is an extremely computationally intensive task since proteins take in the order of microseconds to milliseconds to fold, yet we can only routinely simulate over nanosecond to microsecond time scales. This system provides a new way to simulate protein folding that can break the millisecond barrier by dividing the work between multiple processors. Thus, with 1000 processors, we can break the millisecond barrier and help unlock the mystery of how proteins fold.
The Chemistry Development Kit (CDK) is a library of Java classes for chemo-, bioinformatics, computational chemistry, and chemometrics. It provides important algorithms like substructure search, SMILES, Gasteiger charges, QSAR descriptor calculation, 3D structure generation, 2D layout and rendering, many IO formats, atom typing, and more.