chemistry Archives - Page 2 of 4

Orac – OpenMP/MPI molecular dynamics engine to simulate solvated biomolecules

The ORAC engine is a FORTRAN suite to simulate at the atomistic level complex biosystems.

OpenMM is a high-performance toolkit for molecular simulation. It’s written mostly in the C++ programming language.

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.