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Lists of the applications currently installed and ready to use in our HPC machines, including available versions.

 

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SoftwareVersionField of applicationLicenseWeb
ABINIT

8.4.2

Quantum chemistryOpen sourcehttps://www.abinit.org/
ADF

2017.103

Quantum chemistryProprietaryhttps://www.scm.com/product/adf/
Amber

Amber14

Molecular dynamicsProprietaryhttp://ambermd.org/
Code_Aster

13.4

Finite element analysisOpen sourcehttps://www.code-aster.org/V2/spip.php?rubrique2
COMSOL4.2aMultiphysics simulationProprietaryhttps://www.comsol.com/
CP2K

5.1

Quantum chemistry
Molecular dynamics

Open sourcehttps://www.cp2k.org/
CPMD

4.1

Ab initio molecular dynamics Mixed licensehttp://www.cpmd.org/
CRYSTALCRYSTAL14 1.0.3Quantum chemistryProprietaryhttp://www.crystal.unito.it/index.php
DFTB+18.1 

Open source

https://www.dftbplus.org/
DL_POLY4.03Molecular dynamicsMixed licensehttps://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
FDS

6.5

Computational fluid dynamicsOpen sourcehttps://pages.nist.gov/fds-smv/
FHI-aims

161201

Quantum chemistryProprietaryhttps://aimsclub.fhi-berlin.mpg.de/
Fluent

16.2

Computational fluid dynamicsProprietaryhttps://www.ansys.com/Products/Fluids/ANSYS-Fluent
GAMESS-US

2014

Quantum chemistryOpen sourcehttp://www.msg.chem.iastate.edu/gamess/
Gaussian09 D.01Quantum chemistryProprietaryhttp://gaussian.com/
Gromacs

2016-3

Molecular dynamicsOpen sourcehttp://www.gromacs.org/
LAMMPS31Mar2017Molecular dynamicsOpen sourcehttp://lammps.sandia.gov/
MOLCAS7.8Quantum chemistryProprietaryhttp://www.molcas.org/
Molpro2012.1.20Quantum chemistryProprietaryhttps://www.molpro.net/
MOPAC

17.101

Quantum chemistryMixed licensehttp://openmopac.net/
NAMD

2.12

Molecular dynamicsMixed licensehttp://www.ks.uiuc.edu/Research/namd/
NCL/NCAR Graphics6.1.2Earth sciencesOpen sourcehttps://www.ncl.ucar.edu/
NX Nastran6.0Finite element analysisProprietaryhttps://www.plm.automation.siemens.com/global/en/products/simcenter/
Ncview2.1.1Earth sciencesOpen sourcehttp://meteora.ucsd.edu/%7Epierce/ncview_home_page.html
NetCDF

4.4.1

LibraryOpen sourcehttps://www.unidata.ucar.edu/software/netcdf/
NWChem

6.6

Quantum chemistryOpen sourcehttp://www.nwchem-sw.org/index.php/Main_Page
Open Babel2.3.1ChemoinformaticsOpen sourcehttp://openbabel.org/wiki/Main_Page
OpenFOAM

5.0

Computational fluid dynamicsOpen sourcehttps://www.openfoam.com/
ORCA

4.0.0

Quantum chemistryMixed licensehttps://orcaforum.cec.mpg.de/
ParaView

5.0.1

Data visualisationOpen sourcehttps://www.paraview.org/
POLYRATE9.4.3ChemoinformaticsMixed licensehttps://comp.chem.umn.edu/polyrate/
Quantum ESPRESSO

6.2

Quantum chemistryOpen sourcehttp://www.quantum-espresso.org/
R

3.4.0

LanguageOpen sourcehttps://www.r-project.org/
Schrödinger

2014-4

Bioinformatics

Proprietaryhttps://www.schrodinger.com/
SIESTA

4.0b2

Quantum chemistryMixed licensehttps://departments.icmab.es/leem/siesta/
TURBOMOLE6.1Quantum chemistryProprietaryhttp://www.cosmologic.de/turbomole/home.html
VASP5.4.1Quantum chemistryProprietaryhttps://www.vasp.at/
WPS3.6.1Earth sciencesOpen sourcehttps://dtcenter.org/wrf-nmm/users/overview/wps_overview.php
WRF3.8Earth sciencesOpen sourcehttp://www2.mmm.ucar.edu/wrf/users/
rDock2013.1 Open sourcehttp://rdock.sourceforge.net/

WESTPA

1.0 beta

 Open sourcehttp://westpa.github.io/westpa/