CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a molecular simulation package designed to provide broad application to the simulation of many-particle systems, a variety of enhanced sampling methods, and support for multi-scale techniques including QM/MM, MM/CG, and a range of implicit solvent models. It includes a comprehensive set of force fields to simulate biomolecules, such as proteins, nucleic acids, carbohydrates, lipids, their assemblies, and the small molecules that interact with these targets. It also contains a comprehensive set of analysis and model building tools.

 

Application/Keywords: Molecular Dynamics Simulations, GPU acceleration, High-performance simulation, Enhanced Sampling, Multi-scale Modeling