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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), 22 (M100), 2020 (G100)

Molecular Dynamics on Biomolecules

Chemistry, Life Science, Physics GALILEO100, MARCONI, MARCONI100 academic
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) 9.1(M100) 9.1 (G100)

Atomistic and molecular simulations of solid state, liquid, molecular and biological systems

Chemistry, Physics GALILEO100, MARCONI, MARCONI100 all
CPMD 4.3 (G100, M100, MARCONI)

Plane wave and  pseudopotential implementation of Density Functional Theory

Chemistry, Life Science, Physics GALILEO100, MARCONI, MARCONI100 all
CRYSTAL17 1.0.1 (MARCONI) 1.0.2 (G100)

Solid state chemistry and physics

Chemistry, Physics GALILEO100, MARCONI restricted
DeePMD 2.0 (M100) 2018 (MARCONI)

DeePMD-kit, a package written in Python/C++ that has been designed to minimize the effort required to build deep learning based representation of potential energy and force field and to perform molecular dynamics.

Chemistry, Deep Learning, Life Science, Physics MARCONI100 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
Dssp 3.1.4

Calculates DSSP (dictionary of protein secondary structure) entries from PDB entries

Chemistry, Life Science MARCONI100 all
ELPA 2017.11.001 (MARCONI), 2020.11.001(M100), 2021.05 (G100)

Eigenvalue SoLvers for Petaflop-Applications (ELPA)

Chemistry, Physics, Production Environment GALILEO100, MARCONI, MARCONI100 all
Gamess 2018R3

The General Atomic and Molecular Electronic Structure System (GAMESS)
is a general ab initio quantum chemistry package.  

Chemistry MARCONI restricted
Gaussian G16 B.01(MARCONI), C.01(G100)

Ab-initio and semi-empirical quantum chemistry package

Chemistry GALILEO100, MARCONI restricted
GROMACS 2020.6 (MARCONI), 2022 (M100), 2021.3 (G100)

GROningen Machine for Chemical Simulations - Molecular Dynamics on Parallel Computers

Chemistry, Life Science, Physics GALILEO100, MARCONI, MARCONI100 all
LAMMPS 23jun2022 (G100) 29sep2021 (M100) 12dec2018 (MARCONI)

Molecular Dynamics Simulator (classical dynamics)

Chemistry, Life Science, Physics GALILEO100, MARCONI, MARCONI100 academic
Libgridxc 0.9.6

 A library based on SiestaXC

Chemistry, Physics MARCONI100 all
Libpsml 1.1.8

 A library to handle PSML, the pseudopotential markup language

Chemistry, Physics MARCONI100 all
MOLCAS 8.2 (MARCONI), 8.4 (G100)

Quantum Chemistry Program

Chemistry, Physics GALILEO100, MARCONI academic

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, M100) 2.12 (MARCONI)

Scalable molecular dynamics for biomolecular modeling

Chemistry, Life Science GALILEO100, MARCONI, MARCONI100 academic
Nbo 6.0

A discovery tool for chemical insights from complex wavefunctions. 

Chemistry MARCONI restricted
Nwchem 6.6 (MARCONI) 7.0.2 (G100)

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 MARCONI all
Openmolcas 21.10

OpenMolcas is a quantum chemistry software package developed by scientists

Chemistry GALILEO100 all
ORCA 5.0.3 (G100) 4.2.1(Marconi)

Ab initio quantum chemistry program package

Chemistry, Engineering, Physics GALILEO100 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 (MARCONI), 2.8.0 (M100), 2.7.2 (G100)

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, MARCONI, MARCONI100 all
PyFrag 2007.02

Explorations and analyses of potential energy surfaces with the ADFpackage

Chemistry MARCONI all
Q-Chem 5.1 (MARCONI), 5.4.2 (G100)

Ab initio quantum chemistry package

Chemistry GALILEO100, MARCONI all
QE 6.8 (MARCONI), 7.1 (M100), 7.1 (G100)

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, MARCONI, MARCONI100 all
SIESTA 4.1-b4(MARCONI, M100), rel-max (M100), 4.1.5 (G100)

Electronic structure calculations and ab-initio molecular dynamics of molecules and solid

Chemistry, Physics GALILEO100, MARCONI, MARCONI100 academic
VASP 5.4.4, 6.3.2 (MARCONI, M100, G100)

Vienna Ab initio Simulation Package: atomic scale materials modelling

Chemistry, Physics GALILEO100, MARCONI, MARCONI100 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 2.5.1(M100),2.1.5(G100)

WannierTools is a software for investigation of novel topological materials.

Chemistry GALILEO100, MARCONI100 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 5.0. (G100) 5.1.1 (M100) 5.0(MARCONI)

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, MARCONI, MARCONI100 all