Molecular Dynamics

Amber

Amber (Assisted Model Building with Energy Refinement) "Amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.

ART nouveau

The activation-relaxation technique (ART) is an open-ended search method for finding local transition states.

AutdoDock Vina

AutoDock Vina is an open-source program for doing molecular docking.

Brick-CFCMC

This software package is designed for performing Molecular Simulations of gases, liquids and mixtures using state of the art Continuous Fractional Component Monte Carlo techniques.

GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e.simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

HOOMD-blue

HOOMD-blue is a general-purpose particle simulation toolkit optimized for execution on both GPUs and CPUs.

LAMMPS

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

MOBCAL

MOBCAL is a program to calculate mobilities.

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