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Chemistry software available at OSC

AMBER - a molecular simulation program

CNS - a flexible macromolecular structure determination software suite for X-ray crystallography and solution NMR spectroscopy

COLUMBUS - an ab initio electronic structure program suite

CSD - The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals

ESPRESSO/PWscf - suite of computer codes for electronic-structure calculations

GAMESS - a flexible ab initio electronic structure program

Gaussian 98 - a connected system of programs for performing semiempirical, ab initio, and density functional molecular orbital (MO) calculations

Gaussian 03 - a connected system of programs for performing semiempirical, ab initio, and density functional molecular orbital (MO) calculations

GROMACS - a versatile package to perform molecular dynamics

Jmol - a simple molecular visualization program

LAMMPS - a classical molecular dynamics code designed for high-performance simulation of large molecular systems

MacroModel® - molecular modeling software package that allows the graphical construction of complex chemical structures and the application of molecular mechanics and dynamics techniques in vacuo or in solution

NAMD - a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems

NWChem - a general purpose electronic structure program designed for maximum efficiency on massively parallel computers

Stata - a complete, integrated statistical package that provides everything needed for data analysis, data management, and graphics

Turbomole - a program package for ab initio electronic structure calculations

* Indicates software available through OSC's Statewide Software License Distribution

Availability by category

Availability by machine

Name
Altix
BALE
Cluster
Itanium
Cluster
Intel P4
Cluster
Opteron
Cluster
AMBER
No
Yes
CNS
No
No
No
No
COLUMBUS
No
No
Yes
No
No
CSD
No
No
No
No
ESPRESSO/PWscf
No
No
No
No
GAMESS
No
No
Yes
No
No
Gaussian 03
Gaussian 98
No
No
GROMACS
No
No
Jmol
No
No
No
No
LAMMPS
No
No
No
No
MacroModel
No
No
NAMD
No
No
No
NWChem
No
No
Yes
No
No
Stata
No
No
No
No
Turbomole
Yes

Related Links

AMBER Parameter Database Australian Computational Chemistry via the Internet Project The Computational Chemistry List NIH Center for Molecular Modeling NIST Chemistry WebBook NIST Standard Reference Data The Nucleic Acid Database The Protein Data Bank