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Chemistry/Biochemistry

Chemistry and Biochemistry software packages installed on the cluster.  Please update your bookmarks!  We've moved all this documentation into our searchable knowledge base

1/5/16
AMBER (Assisted Model Building and Energy Refinement) is a suite of programs designed to carry out molecular dynamics simulations, particularly on biomolecules.
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CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a program for macromolecular dynamics and mechanics.
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Dalton is a molecular electronic structure program.
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GAMESS (General Atomic and Molecular Electronic Structure System) is an ab initio quantum chemistry package, distributed and maintained by the Gordon group at Iowa State University.
1/5/16
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics program that models particles in a liquid, solid, or gaseous state.
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NAMD is a molecular dynamics program for the simulation of large biomolecular systems.
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NWChem is a massively parallel software package with a wide array of computational chemistry functionality, for both QM, QM/MM calculations.
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Q-Chem is a ab initio quantum chemistry package.
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WebMO is a web-based interface to computational chemistry packages.