Chemical Engineering & Chemistry

Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is focused on efficiency, notably using the resolution of the identity (RI) approximation.

Quantum Espresso

Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations.  It is based on density-functional theory, plane waves, and pseudopotentials.

VASP

The Vienna Ab initio Simulation Package, VASP, is a suite for quantum-mechanical molecular dynamics (MD) simulations and electronic structure calculations.

NAMD

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD generally scales well on OSC platforms and offers a variety of modelling techniques. NAMD is file-compatible with AMBER, CHARMM, and X-PLOR.

LS-DYNA

LS-DYNA is a general purpose finite element code for simulating complex structural problems, specializing in nonlinear, transient dynamic problems using explicit integration. LS-DYNA is one of the codes developed at Livermore Software Technology Corporation (LSTC).

LAMMPS

The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a classical molecular dynamics code designed for high-performance simulation of large atomistic systems.  LAMMPS generally scales well on OSC platforms, provides a variety of modeling techniques, and offers GPU accelerated computation.

GROMACS

GROMACS is a versatile package of molecular dynamics simulation programs. It is primarily designed for biochemical molecules, but it has also been used on non-biological systems.  GROMACS generally scales well on OSC platforms. Starting with version 4.6 GROMACS includes GPU acceleration.

ANSYS

ANSYS offers a comprehensive software suite that spans the entire range of physics, providing access to virtually any field of engineering simulation that a design process requires. Supports are provided by ANSYS, Inc. 

AMBER

The Assisted Model Building with Energy Refinement (AMBER) package, which includes AmberTools, contains many molecular simulation programs targeted at biomolecular systems. A wide variety of modelling techniques are available. It generally scales well on modest numbers of processors, and the GPU enabled CUDA programs are very efficient.

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