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Chemistry/Biochemistry

Chemistry and Biochemistry software packages installed on the cluster.

6/19/14
ADF (Amsterdam Density Functional) is software for first-principles electronic structure calculations (molecules and solids), based on Density Functional Theory (DFT).  Runs in parallel under MPI.
6/19/14
AMBER (Assisted Model Building and Energy Refinement) is a suite of programs designed to carry out molecular dynamics simulations, particularly on biomolecules.
6/19/14
Babel is a toolbox for the format conversion of data from molecular modeling, chemistry, solid-state materials, and biochemistry.
6/19/14
CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a program for macromolecular dynamics and mechanics.
6/19/14
CNS (CNSsolve) is a crystallography and NMR analysis package.
6/19/14
CPMD (Car-Parrinello Molecular Dynamics) is an ab initio electronic structure and molecular dynamics package.
6/19/14
Dalton is a molecular electronic structure program.
6/19/14
Drops is a simulator for phase separation structures in block copolymer melts and blends, based on the density functional theory.
6/19/14
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.
6/19/14
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics program that models particles in a liquid, solid, or gaseous state.
6/19/14
NAMD is a molecular dynamics program for the simulation of large biomolecular systems.
6/19/14
NWChem is a massively parallel software package with a wide array of computational chemistry functionality, for both QM, QM/MM calculations.
6/19/14
Phenix is a suite for the automated determination of macromolecular structures using X-ray crystallography.
6/19/14
Q-Chem is a ab initio quantum chemistry package.
6/19/14
Towhee is a Monte Carlo molecular simulation package.
6/19/14
WebMO is a web-based interface to computational chemistry packages.