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

 

SofwareVersionField of applicationLicenseWeb
ABAQUS

2017

Multiphysics simulation

Proprietary3ds.com/(...)
ABINIT

8.4.2

Quantum chemistryOpen sourceabinit.org
Adun0.81BioinformaticsOpen sourcesimtk.org/home/adun
ADF

2017.103

Quantum chemistryProprietaryscm.com/product/adf
Amber

Amber14

Molecular dynamicsProprietaryambermd.org
Amesim11.0Multiphysics simulationProprietaryplm.automation.siemens.com/(...)
ANSA13.2.1

Finite element analysis
Computational fluid dynamics

Proprietarybeta-cae.com/ansa

ANSYS

16.2

Finite element analysis
Computational fluid dynamics

Proprietaryansys.com
AutoDock4.2.6BioinformaticsOpen sourceautodock.scripps.edu
AutoDock Vina1.1.2BioinformaticsOpen sourcevina.scripps.edu
Boost1.61.0LibraryOpen sourceboost.org
CFOUR1.2Quantum chemistryMixed licencecfour.de

CHARMM

c40b1

Molecular dynamicsMixed licencecharmm.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
DALES4Earth sciencesOpen sourcegithub.com/dalesteam/dales
Desmond2013.3Molecular dynamicsMixed licencedeshawresearch.com/(...)
DL_POLY4.03Molecular dynamicsMixed licencescd.stfc.ac.uk/(...)
EPIC4.30Earth sciencesOpen sourceepic.noaa.gov/epic
ESI

ProCAST 2011

Multiphysics simulationProprietaryesi-group.com
FDS

6.5

Computational fluid dynamicsOpen sourcepages.nist.gov/fds-smv
FFTW

3.3.5

LibraryOpen sourcefftw.org
FHI-aims

161201

Quantum chemistryProprietaryaimsclub.fhi-berlin.mpg.de
Fluent

16.2

Computational fluid dynamicsProprietaryansys.com/(...)
GADGET-22.0.3AstrophysicsOpen sourcewwwmpa.mpa-garching.mpg.de/gadget
GAMESS-US

2014

Quantum chemistryOpen sourcemsg.chem.iastate.edu/gamess
Gaussian09 D.01Quantum chemistryProprietarygaussian.com
gnuplot4.6.6Data analysis and plottingOpen sourcegnuplot.info
Gromacs

2016-3

Molecular dynamicsOpen sourcegromacs.org
GSL

2.2

LibraryOpen sourcegnu.org/software/gsl
HDF51.8.17LibraryOpen sourcehdfgroup.org/hdf5
JAGS4.0.0Data analysis and statisticsOpen sourcemcmc-jags.sourceforge.net
Jaguar2014-4Quantum chemistryProprietaryschrodinger.com/Jaguar
Kratos3.0.2Multiphysics simulationOpen sourcecimne.com/kratos
LAMMPS31Mar2017Molecular dynamicsOpen sourcelammps.sandia.gov
LAPACK3.6.1LibraryOpen sourcenetlib.org/lapack
LS-DYNA7.1.2Finite element analysisProprietarylstc.com
mETA

v14.1

Multiphysics simulationProprietarybeta-cae.com/meta
MM53-6Earth sciencesOpen sourcemmm.ucar.edu/mm5
MOLCAS7.8Quantum chemistryProprietarymolcas.org
Molden5.4ChemoinformaticsMixed licencecmbi.ru.nl/molden
Molekel5.3.0ChemoinformaticsOpen sourceugovaretto.github.io/molekel
Molpro2012.1.20Quantum chemistryProprietarymolpro.net
MOPAC

17.101

Quantum chemistryMixed licenceopenmopac.net
MPICH3.2MPI implementationOpen sourcempich.org
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
Octave3.2.2LanguageOpen sourcegnu.org/software/octave
Open Babel2.3.1ChemoinformaticsOpen sourceopenbabel.org
OpenFOAM

5.0

Computational fluid dynamicsOpen sourceopenfoam.com
OpenMPI2.0.1MPI implementationOpen sourceopen-mpi.org
ORCA

4.0.0

Quantum chemistryMixed licenceorcaforum.cec.mpg.de
ParaView

5.0.1

Data visualisationOpen sourceparaview.org
pDynamo1.8.0Quantum chemistryOpen sourcegoogle.com/site/pdynamomodeling
Perl5.20.2Programming languageOpen sourceperl.org
POLYRATE9.4.3ChemoinformaticsMixed licencecomp.chem.umn.edu/polyrate
PowerFLOW5.0Computational fluid dynamicsProprietaryexa.com/product/powerflow
Python

3.2

Programming languageOpen sourcepython.org
Q5.05Molecular dynamicsProprietaryxray.bmc.uu.se/~aqwww/q
Quantum ESPRESSO

6.2

Quantum chemistryOpen sourcewww.quantum-espresso.org
R

3.4.0

LanguageOpen sourcer-project.org
RAxML8.2.9BioinformaticsOpen sourcesco.h-its.org/(...)/raxml/
RadTherm10.5Multiphysics simulationProprietarythermoanalytics.com/products/taitherm
Rosetta3.3.6BioinformaticsMixed licencerosettacommons.org/software
ROMS396Earth sciencesOpen sourcemyroms.org
SAPT2008Quantum chemistryMixed licencephysics.udel.edu/~szalewic/SAPT
Schrödinger

2014-4

Bioinformatics

Proprietaryschrodinger.com
SIESTA

4.0b2

Quantum chemistryMixed licenceicmab.es/siesta
STAR-CCM+

8.06

Multiphysics simulationProprietarycd-adapco.com/products/(...)
Stata14Data analysis and statisticsProprietarystata.com
Trilinos11.4.2LibraryOpen sourcetrilinos.org
TURBOMOLE6.1Quantum chemistryProprietaryturbomole.com
VASP5.4.1Quantum chemistryProprietaryvasp.at
WRF3.8Earth sciencesOpen sourceucar.edu/wrf/users
XCrySDen1.4.1CrystallographyOpen sourcexcrysden.org
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