CHARMm via QUANTA

About CHARMm

CHARMm (Chemistry at HARvard Macromolecular Mechanics) provides a vast range of functionality for molecular mechanics and molecular dynamics simulation that has been developed by leading scientists across the world. CHARMm functionality can be applied to diverse areas of research, including protein modeling, structure-based design, structural biology, and nanotechnology.

QUANTA/CHARMm Interface

QUANTA provides an interface to CHARMm 31b1. The QUANTA/ CHARMm interface provides an intuitive, easy-to-use interface to launch CHARMm jobs and analyze results from simulations using CHARMm.

Key Features of CHARMm in QUANTA

• Ability to generate PSF & RTF files and to write out CHARMm stream files for use with standalone CHARMm
• Sophisticated typing engine for assigning atom types
• Energy minimization using all available methods
• Advanced features for molecular dynamics simulations
• Explicit solvation, including support for Ewald summation
• Powerful constraint handling
• Advanced trajectory analysis and visualization