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CPMD
Gaussian 03
Gaussian 98
GaussView
Jaguar
MacroModel
NWChem
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CPMD
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CPMD Consortium
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The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
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CPMD is available on the following HPC machines:
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Machine
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Version
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Instructions
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Last Update
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Hammer
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3.9-1
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No on-line instructions available
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03-Nov-2004
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LION-XB
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3.9-1
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No on-line instructions available
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27-Sep-2006
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LION-XC
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3.9-1
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No on-line instructions available
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29-May-2007
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LION-XD
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3.9-1
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No on-line instructions available
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03-Nov-2004
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LION-XL
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3.9-1
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No on-line instructions available
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03-Nov-2004
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LION-XM
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3.9-1
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No on-line instructions available
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03-Nov-2004
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LION-XO
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3.9-1
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No on-line instructions available
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04-Feb-2005
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Versions listed in bold are the default version.
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Gaussian 03
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Gaussian, Inc.
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Gaussian 03 is designed to model a broad range of molecular systems under a variety of conditions performing its computations starting from the basic laws of quantum mechanics.
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G03 is available on the following HPC machines:
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Machine
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Version
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Instructions
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Last Update
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Hammer
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E.01
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http://gears.aset.psu.edu/hpc/software/compchem/g03
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03-Jan-2008
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LION-XB
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E.01
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http://gears.aset.psu.edu/hpc/software/compchem/g03
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03-Jan-2008
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LION-XC
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E.01
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http://gears.aset.psu.edu/hpc/software/compchem/g03
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03-Jan-2008
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LION-XD
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E.01
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http://gears.aset.psu.edu/hpc/software/compchem/g03
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03-Jan-2008
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LION-XL
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C.02
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http://gears.aset.psu.edu/hpc/software/compchem/g03
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03-Jan-2008
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LION-XM
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C.02
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http://gears.aset.psu.edu/hpc/software/compchem/g03
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03-Jan-2008
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LION-XO
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E.01
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http://gears.aset.psu.edu/hpc/software/compchem/g03
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03-Jan-2008
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Versions listed in bold are the default version.
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Gaussian 98
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Gaussian, Inc.
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Gaussian 98 is designed to model a broad range of molecular systems under a variety of conditions performing its computations starting from the basic laws of quantum mechanics.
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G98 is available on the following HPC machines:
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Machine
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Version
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Instructions
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Last Update
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LION-XL
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A.11
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http://gears.aset.psu.edu/hpc/software/compchem/g98
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03-Nov-2004
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LION-XM
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A.11
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http://gears.aset.psu.edu/hpc/software/compchem/g98
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03-Nov-2004
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Versions listed in bold are the default version.
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GaussView
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Gaussian, Inc.
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GaussView makes using Gaussian 03 simple and straightforward:
* Sketch in molecules using its advanced 3D Structure Builder, or load in molecules from standard files.
* Set up and submit Gaussian 03 jobs right from the interface, and monitor their progress as they run.
* Examine calculation results graphically via state-of-the-art visualization features: display molecular orbitals and other surfaces, view spectra, animate normal modes, geometry optimizations and reaction paths.
GaussView supports all Gaussian 03 features, and it includes graphical facilities for generating keywords and options, molecule specifications and other input sections for even the most advanced calculation types. GaussView makes it simple to set up ONIOM layers, unit cells for Periodic Boundary Conditions jobs, CASSCF active spaces, molecule specifications for transition structure optimizations using the STQN method, and so on. We’ll look at many of them in the following pages.
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gv is available on the following HPC machines:
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Machine
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Version
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Instructions
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Last Update
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Hammer
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4.1
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http://gears.aset.psu.edu/hpc/software/compchem/gv
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20-Mar-2008
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LION-XB
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4.1
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http://gears.aset.psu.edu/hpc/software/compchem/gv
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20-Mar-2008
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LION-XC
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4.1
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http://gears.aset.psu.edu/hpc/software/compchem/gv
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20-Mar-2008
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LION-XD
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4.1
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http://gears.aset.psu.edu/hpc/software/compchem/gv
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20-Mar-2008
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LION-XL
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4.1
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http://gears.aset.psu.edu/hpc/software/compchem/gv
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20-Mar-2008
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LION-XM
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4.1
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http://gears.aset.psu.edu/hpc/software/compchem/gv
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20-Mar-2008
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LION-XO
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4.1
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http://gears.aset.psu.edu/hpc/software/compchem/gv
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20-Mar-2008
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Versions listed in bold are the default version.
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Jaguar
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Schrödinger, Inc.
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Jaguar was designed to increase the speed of ab initio calculations in order to accelerate basic and applied research projects and to enable calculations at a higher level of theory.
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Jaguar is available on the following HPC machines:
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Machine
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Version
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Instructions
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Last Update
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Hammer
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55.011
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No on-line instructions available
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03-Nov-2004
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LION-XB
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55.011
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No on-line instructions available
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27-Sep-2006
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LION-XC
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55.011
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No on-line instructions available
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29-May-2007
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LION-XD
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55.011
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No on-line instructions available
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03-Nov-2004
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LION-XL
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55.011
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No on-line instructions available
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03-Nov-2004
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LION-XM
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55.011
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No on-line instructions available
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03-Nov-2004
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LION-XO
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55.011
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No on-line instructions available
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04-Feb-2005
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Versions listed in bold are the default version.
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MacroModel
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Schrödinger, Inc.
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MacroModel is an integrated software system for modeling organic and bioorganic molecules using molecular mechanics.
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MModel is available on the following HPC machines:
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Machine
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Version
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Instructions
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Last Update
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Hammer
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86.008
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No on-line instructions available
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03-Nov-2004
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LION-XB
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86.008
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No on-line instructions available
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27-Sep-2006
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LION-XC
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86.008
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No on-line instructions available
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29-May-2007
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LION-XD
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86.008
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No on-line instructions available
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03-Nov-2004
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LION-XO
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86.008
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No on-line instructions available
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04-Feb-2005
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Versions listed in bold are the default version.
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NWChem
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William R. Wiley Environmental Molecular Sciences Laboratory (EMSL)
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NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
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nwchem is available on the following HPC machines:
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Machine
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Version
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Instructions
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Last Update
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Hammer
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5.0
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http://
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17-Dec-2007
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LION-XC
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5.0
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http://
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17-Dec-2007
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LION-XO
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5.0
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http://
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17-Dec-2007
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Versions listed in bold are the default version.
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