CHARMM

(Chemistry at HARvard Macromolecular Mechanics)

A molecular simulation program with broad application to many-particle systems with a comprehensive set of energy functions, a variety of enhanced sampling methods, and support for multi-scale techniques including QM/MM, MM/CG, and a range of implicit solvent models. 

► CHARMM primarily targets biological systems including peptides, proteins, prosthetic groups, small molecule ligands, nucleic acids, lipids, and carbohydrates, as they occur in solution, crystals, and membrane environments. CHARMM also finds broad applications for inorganic materials with applications in materials design.

► CHARMM contains a comprehensive set of analysis and model builiding tools.

► CHARMM achieves high performance on a variety of platforms including parallel clusters and GPUs and can be obtained here.

► CHARMM is actively maintained by a large group of developers led by Martin Karplus.

► CHARMM support is available through the CHARMM forum.

► charmm, with all of the functionality of CHARMM except its performance enhancements, is distributed at no cost to academic users. It can be downloaded directly here.