Software at OSC |
Chemistry software available at OSCAMBER - 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 09 - 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 MEAD - Poisson-Boltzmann solvation modeling for biologcal systems MOLCAS - a program package for ab initio electronic structure calculations 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 Open Babel - a chemical toolbox mainly for data format conversion Turbomole - a program package for ab initio electronic structure calculations VASP - the Vienna ab-initio simulation package * Indicates software available through OSC's Statewide Software License Distribution Availability by category
Availability by machine
Related LinksOverview of Computational Chemistry • The Computational Chemistry List • NIH Center for Molecular Modeling • NIST Chemistry WebBook • NIST Standard Reference Data • The Nucleic Acid Database • The Protein Data Bank |
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