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Resources software - Chemistry
| 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 |
| 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 |
| Bigdft | 1.8.1 |
A DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. |
Chemistry | MARCONI | all |
| 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 |
| 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. |
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 |
| Gamess | 2018R3 |
The General Atomic and Molecular Electronic Structure System (GAMESS) |
Chemistry | MARCONI | restricted |
| Gaussian G16 | B.01(MARCONI), C.01(G100) |
Ab-initio and semi-empirical quantum chemistry package |
Chemistry | GALILEO100, MARCONI | restricted |
| 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 |
| Kokkos | 3.7.00 (LEONARDO) |
Kokkos implements a programming model in C++ for writing performance portable applications targeting all major HPC platforms. |
Chemistry | LEONARDO | all |
| LAMMPS | 23jun2022 |
Molecular Dynamics Simulator (classical dynamics) |
Chemistry, Life Science, Physics | GALILEO100, LEONARDO, MARCONI | academic |
| MOLCAS | 8.2 (MARCONI), 8.4 (G100) |
Quantum Chemistry Program |
Chemistry, Physics | GALILEO100, MARCONI | academic |
| MOLGW | 1.F(MARCONI), 3.0(G100) |
MOLGW is a Gaussian-type orbital code for finite systems. It implements a self-consistent mean-field calculation, followed by a many-body perturbtation theory post-treatment. |
Chemistry | GALILEO100, MARCONI | all |
| 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 |
| MOPAC | 2016 (MARCONI, G100) |
Semi-empirical software package. |
Chemistry | GALILEO100, MARCONI | academic |
| NAMD | 2.14 (G100, LEONARDO) 2.12 (MARCONI) |
Scalable molecular dynamics for biomolecular modeling |
Chemistry, Life Science | GALILEO100, LEONARDO, MARCONI | academic |
| Nbo | 6.0 |
A discovery tool for chemical insights from complex wavefunctions. |
Chemistry | MARCONI | restricted |
| Nwchem | 6.6 (MARCONI) 7.0.2 (G100, LEONARDO) |
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. |
Chemistry | GALILEO100, LEONARDO, MARCONI | all |
| OpenMMPol | 0.4.0 |
Open-source library to interface quantum chemical software with atomistic polarizable embedding. |
Chemistry, Maths Libraries, Physics | LEONARDO | all |
| Openmolcas | 21.10 |
OpenMolcas is a quantum chemistry software package developed by scientists |
Chemistry | GALILEO100 | all |
| ORCA | 5.0.4 (G100), 4.2.1(MARCONI) |
Ab initio quantum chemistry program package |
Chemistry, Engineering, Physics | GALILEO100, MARCONI | all |
| Pcrystal14 | 1.0.4 |
A program for the ab initio investigation of crystalline solids |
Chemistry | MARCONI | restricted |
| Perturbo | 1.0.3 |
PERTURBO is an open source software to compute from first principles the scattering processes between charge carriers (electrons and holes) and phonons, defects, and photons in solid state materials, including metals, semiconductors, oxides, and insulators. |
Chemistry | GALILEO100 | restricted |
| 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 |
| PyFrag | 2007.02 |
Explorations and analyses of potential energy surfaces with the ADFpackage |
Chemistry | MARCONI | all |
| PySCF | 2.1.1 |
Open-source collection of electronic structure modules powered by Python. |
Chemistry, Physics | LEONARDO | all |
| Q-Chem | 5.1 (MARCONI), 5.4.2 (G100) |
Ab initio quantum chemistry package |
Chemistry | GALILEO100, MARCONI | 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 |
| 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 |
| VMD | 1.9.3(Marconi) 1.9.4(M100, G100) |
VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. |
Chemistry, Visualisation | GALILEO100, MARCONI | all |
| Wanniertools | 2.1.5(G100) |
WannierTools is a software for investigation of novel topological materials. |
Chemistry | GALILEO100 | 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 |