A-Z List of Software
Not all software is accessible to all users. Where restrictions apply, typically licensing, this is detailed in the documentation.
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The table shown here is auto-populated. When editing a software app’s page, ensure the page’s custom field values RI_Summary is set to a short description and RI_Cat is set to at least one of the category names (can be a comma separated list of them) listed in the applications / libraries / compilers / tools pages (see menu).
| PACKAGE | NOTES |
|---|---|
| Abaqus | Finite Element Analysis package |
| Amber | A general purpose molecular mechanics/dynamics suite |
| Anaconda Python | A scientific python distribution |
| Code_Saturne | Highly scalable computational fluid dynamics solver |
| CP2K | Atomistic and molecular simulations |
| DL_MESO | General purpose mesoscale simulation package. LBE and DPD. |
| FEAT-WMT | Finite Element Weld Modelling Tool. |
| Fluent | A computational fluid dynamics package |
| FOSS (gcc) Toolchains | GCC toolchains (compiler, maths libraries, MPI) |
| Gaussian 09 | Molecular Dynamics simulation package. |
| Gaussian16 | Performs semi-empirical and ab-initio molecular orbital calculations |
| Gaussian16 Linda (multinode) | Multi-node version of Gaussian |
| gedit | A simple text editor, similar to notepad |
| git & git-lfs | Free and open source distributed version control system |
| GROMACS | Molecular Dynamics simulation package. |
| Intel Toolchains | Intel Compiler toolchains (compiler, maths libraries, MPI) |
| Julia | Power mathematical programming and scripting language with native parallel capability |
| LAMMPS | Classical molecular dynamics code. |
| MATLAB | Numerical computation, visualization and programming |
| Molpro | Ab initio quantum chemistry |
| NAMD | Parallel molecular dynamics for biomolecular systems |
| NBO | Natural Bond Orbital program (Electron analysis) |
| ONETEP | Linear-scaling code for quantum-mechanical calculations based on density-functional theory. |
| OpenFOAM, RheoTool and swak4Foam | Fluid dynamics platform |
| OpenMolcas | Quantum chemistry software package using a multiconfigurational approach to the electronic structure. |
| ORCA | Ab initio, DFT and semiempirical SCF-MO package for quantum chemistry |
| ParaView | Scientific data visualization using parallel software rendering. |
| PGI Compiler | C/C++/FORTRAN/OpenACC compiler suite |
| pigz and unpigz | Parallel gzip file compression/decompression |
| Quantum Espresso | Electronic structure calculations using DFT |
| Serpent | Monte-carlo Nuclear reactor physics |
| Singularity | Container execution |
| StarCCM | A computation continuum mechanics application |
| TURBOMOLE | Quantum chemistry – electronic structure calculations |
| VASP | The Vienna Ab initio Simulation Package |
| VMD | Molecular Graphics Visualisation Tool |
| WPS | WRF Prepocessing System |
| WRF | Weather Research and Forecasting |
| XMGrace | 2D interactive plotting tool |