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

 

SofwareVersionField of applicationLicenseWeb
ABINIT

8.4.2

Quantum chemistryOpen sourceabinit.org
ADF

2017.103

Quantum chemistryProprietaryscm.com/product/adf
Amber

Amber14

Molecular dynamicsProprietaryambermd.org
Code_Aster

13.4

Finite element analysisOpen sourcecode-aster.org
COMSOL4.2aMultiphysics simulationProprietarycomsol.com
CP2K

5.1

Quantum chemistry
Molecular dynamics		Open sourcecp2k.org
CPMD

4.1

Ab initio molecular dynamicsMixed licencecpmd.org
CRYSTALCRYSTAL14 1.0.3Quantum chemistryProprietarycrystal.unito.it
DFTB+    
DL_POLY4.03Molecular dynamicsMixed licencescd.stfc.ac.uk/(...)
FDS

6.5

Computational fluid dynamicsOpen sourcepages.nist.gov/fds-smv
FHI-aims

161201

Quantum chemistryProprietaryaimsclub.fhi-berlin.mpg.de
Fluent

16.2

Computational fluid dynamicsProprietaryansys.com/(...)
GAMESS-US

2014

Quantum chemistryOpen sourcemsg.chem.iastate.edu/gamess
Gaussian09 D.01Quantum chemistryProprietarygaussian.com
Gromacs

2016-3

Molecular dynamicsOpen sourcegromacs.org
LAMMPS31Mar2017Molecular dynamicsOpen sourcelammps.sandia.gov
MOLCAS7.8Quantum chemistryProprietarymolcas.org
Molpro2012.1.20Quantum chemistryProprietarymolpro.net
MOPAC

17.101

Quantum chemistryMixed licenceopenmopac.net
NAMD

2.12

Molecular dynamicsMixed licenceks.uiuc.edu/Research/namd
NCL/NCAR Graphics6.1.2Earth sciencesOpen sourcencl.ucar.edu
NX Nastran6.0Finite element analysisProprietaryplm.automation.siemens.com/(...)
Ncview2.1.1Earth sciencesOpen sourcemeteora.ucsd.edu/~pierce/(...)
NetCDF

4.4.1

LibraryOpen sourceunidata.ucar.edu/netcdf
NWChem

6.6

Quantum chemistryOpen sourcenwchem-sw.org
Open Babel2.3.1ChemoinformaticsOpen sourceopenbabel.org
OpenFOAM

5.0

Computational fluid dynamicsOpen sourceopenfoam.com
ORCA

4.0.0

Quantum chemistryMixed licenceorcaforum.cec.mpg.de
ParaView

5.0.1

Data visualisationOpen sourceparaview.org
POLYRATE9.4.3ChemoinformaticsMixed licencecomp.chem.umn.edu/polyrate
Quantum ESPRESSO

6.2

Quantum chemistryOpen sourcewww.quantum-espresso.org
R

3.4.0

LanguageOpen sourcer-project.org
Schrödinger

2014-4

Bioinformatics

Proprietaryschrodinger.com
SIESTA

4.0b2

Quantum chemistryMixed licenceicmab.es/siesta
TURBOMOLE6.1Quantum chemistryProprietaryturbomole.com
VASP5.4.1Quantum chemistryProprietaryvasp.at
WPS    
WRF3.8Earth sciencesOpen sourceucar.edu/wrf/users
rDock    
WESTPA    
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