chemistry Archives - Page 2 of 3

MDynaMix – general purpose molecular dynamics

MDynaMix is a general purpose molecular dynamics code for simulations of mixtures of either rigid or flexible molecules.

LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It’s written in C++ and is open source.

The Tomviz project is a cross platform, open source application for the processing, visualization, and analysis of 3D tomographic data.

GROMACS is a molecular dynamics simulator, with building and analysis tools. It’s a versatile package to perform molecular dynamics.

Psi4 is a suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations.

The General Atomic and Molecular Electronic Structure System (GAMESS) is a free and open source general ab initio quantum chemistry package.

MPQC (Massively Parallel Quantum Chemistry Program) is software that computes properties of atoms and molecules from first principles.

NWChem is an ab initio computational chemistry software package that is suitable to perform complex calculations on molecular structure.

Avogadro is an advanced open source molecular editor designed for cross-platform use in computational chemistry, and other areas.

PyMOL is a molecular graphics system designed for real-time visualization and molecular graphics images and animations.