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Molecular Dynamics/Chemistry

We support the following packages used in MD simulations.


ABINIT is an open source package that helps find the total energy, charge density and electronic structure of systems.


AMBER stands for Assisted Model Building with Energy Refinement and is a molecular dynamics package written by various institutions including the Scripps Research Institute, University of California, Irvine among many others. We currently support both AMBER 8 and AMBER 9.


Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.


GROMACS is a very versatile Molecular Dynamics application.

LAMMPS Molecular Dynamics Simulator

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a molecular dynamics simulator. We only support the later (C++) versions of this code.


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.


VASP stands for Vienna Ab-initio Simulation Package and is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. This is a commercial package and is currently only available for those with a license.


WIEN2k This is a commercial package and is currently only available for those with a license.

support/hpc/software/molecularchem.txt · Last modified: 2012/02/28 11:17 by tlknight