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Resources software - Physics
| Name | Version | Description | Topic | Availability | Target user |
|---|---|---|---|---|---|
| ABINIT | 8.10.2 |
A Density Functional Theory (DFT) package, using pseudopotentials and a planewave basis. |
Chemistry, Physics | MARCONI | all |
| Adf | 2018.105 (MARCONI) 2019.104 (G100) |
Amsterdam Density Functional: DFT calculations |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| ADMesh | 0.98.2 |
CLI and C library for processing triangulated solid meshes |
Physics | MARCONI | all |
| Amber | 16 (MARCONI), 2020 (G100) |
Molecular Dynamics on Biomolecules |
Chemistry, Life Science, Physics | GALILEO100, MARCONI | academic |
| Ams | 2023.101 (LEONARDO) |
Amsterdam Modelling Suite- computational chemistry software for cheistry and materials science research. |
Chemistry, Physics | LEONARDO | all |
| BLAS | 3.8.0 |
Basic Linear Algebra Subprograms |
Maths Libraries, Physics | MARCONI | academic |
| Chimera | 1.12 (MARCONI) 1.15 (G100) |
UCSF Chimera is a highly extensible program for interactive visualization and analysis of molecular structures |
Bioinformatics, Chemistry, Physics, Visualisation | GALILEO100, MARCONI | all |
| CP2K | 6.1 (MARCONI) 2022.2 (G100) 2023.2 (LEONARDO) |
Atomistic and molecular simulations of solid state, liquid, molecular and biological systems |
Chemistry, Physics | GALILEO100, LEONARDO, MARCONI | all |
| CPMD | 4.3 (G100, MARCONI) |
Plane wave and pseudopotential implementation of Density Functional Theory |
Chemistry, Life Science, Physics | GALILEO100, MARCONI | all |
| Crystal14 | 1.0.4 |
Crystal14 is an ab initio code that uses a Gaussian-type basis set: both pseudopotential and all-electron strategies are permitted |
Physics | MARCONI | restricted |
| CRYSTAL17 | 1.0.1 (MARCONI) 1.0.2 (G100) devel (LEONARDO) |
Solid state chemistry and physics |
Chemistry, Physics | GALILEO100, LEONARDO, MARCONI | restricted |
| Dirac | 21.1 |
The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory. |
Physics | GALILEO100 | all |
| Dirac | 21.1 |
The DIRAC program computes molecular properties using relativistic quantum chemical methods. |
Chemistry, Physics | GALILEO100 | all |
| DL_POLY | 4.08 |
General purpose classical molecular dynamics (MD) simulation software |
Chemistry, Life Science, Physics | MARCONI | academic |
| ELPA | 2017.11.001 (MARCONI), LEONARDO), 2021.05 (G100) |
Eigenvalue SoLvers for Petaflop-Applications (ELPA) |
Chemistry, Physics, Production Environment | GALILEO100, LEONARDO, MARCONI | all |
| GROMACS | 2021.3 (G100), 2021.7 (LEONARDO) 2022.3(MARCONI, LEONARDO) |
GROningen Machine for Chemical Simulations - Molecular Dynamics on Parallel Computers |
Chemistry, Life Science, Physics | GALILEO100, LEONARDO, MARCONI | all |
| IDL | 8.5 (G100, MARCONI) |
Interactive Data language |
Astronomy, Physics | GALILEO100, MARCONI | restricted |
| LAMMPS | 23jun2022 |
Molecular Dynamics Simulator (classical dynamics) |
Chemistry, Life Science, Physics | GALILEO100, LEONARDO, MARCONI | academic |
| METIS | 5.1.0 (G100, MARCONI, LEONARDO) |
METIS is a software package for graph partitioning that implements various multilevel algorithms |
Physics | GALILEO100, LEONARDO, MARCONI | all |
| MOLCAS | 8.2 (MARCONI), 8.4 (G100) |
Quantum Chemistry Program |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| Molpro | 2010.1(MARCONI), 2021.2.1 (G100) |
Quantum Chemistry Package. Ab-initio molecular electronic stucture with full electron-correlation |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| Ncview | 2.1.7 (MARCONI) 2.1.8 (G100, LEONARDO) |
Ncview is a X Windows visual browser for netCDF data format files. |
Physics, Visualisation | GALILEO100, LEONARDO, MARCONI | all |
| OpenFOAM | 9.0, 10(G100) 8.0 (MARCONI) |
Open Field Operation and Manipulation: CFD Toolbox |
Engineering, Physics | GALILEO100, MARCONI | all |
| OpenMMPol | 0.4.0 |
Open-source library to interface quantum chemical software with atomistic polarizable embedding. |
Chemistry, Maths Libraries, Physics | LEONARDO | all |
| ORCA | 5.0.4 (G100), 4.2.1(MARCONI) |
Ab initio quantum chemistry program package |
Chemistry, Engineering, Physics | GALILEO100, MARCONI | all |
| PLUMED | 2.5.0, 2.7.0 (MARCONI), 2.7.2 (G100), 2.9.0 (LEONARDO) |
PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. |
Chemistry, Physics | GALILEO100, LEONARDO, MARCONI | all |
| PySCF | 2.1.1 |
Open-source collection of electronic structure modules powered by Python. |
Chemistry, Physics | LEONARDO | all |
| QE | 7.1 (MARCONI) 7.2 (G100, LEONARDO) |
QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density-functional theory, plane waves, and pseudopotentials. |
Chemistry, Physics | GALILEO100, LEONARDO, MARCONI | all |
| SIESTA | 4.1 (MARCONI), 4.1.5 (G100) |
Electronic structure calculations and ab-initio molecular dynamics of molecules and solid |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| Stata | 14 |
Stata is a complete, integrated software package that provides data manipulation, visualization, statistics, and automated reporting. |
Physics | MARCONI | restricted |
| ThermoPW | 1.8.1 |
Fortran driver for the parallel and/or automatic computation of materials properties that uses Quantum ESPRESSO (QE) routines as the underlying engine. |
Chemistry, Physics | LEONARDO | all |
| VASP | 6.3.2 (MARCONI) 6.4.0 (G100, LEONARDO) |
Vienna Ab initio Simulation Package: atomic scale materials modelling |
Chemistry, Physics | GALILEO100, LEONARDO, MARCONI | restricted |
| Wannier90 | 3.0.0(Marconi) 3.1.0(G100) |
Wannier90 is an open-source code (released under GPLv2) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy. |
Physics | GALILEO100, MARCONI | all |
| Xmvb | 3.0 |
Xiamen Valence Bond (XMVB) is a valence bond (VB) theory based quantum chemistry program for performing electronic structure calculations |
Chemistry, Physics | GALILEO100 | academic |
| Yambo | 5.1.1 (G100) 5.0 (MARCONI) 5.2.0 (LEONARDO) |
Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf. |
Chemistry, Physics | GALILEO100, LEONARDO, MARCONI | all |