CHARMM
Chemistry at HARvard Macromolecular Mechanics
Computing Applications (HPC) Academic/Non-profit (Partial)
About
A molecular simulation program for modeling macromolecular systems, providing energy calculations, minimization, dynamics simulations, and sampling methods for proteins, nucleic acids, lipids, and small molecules.
Key Features
- Force fields: CHARMM36, CGenFF
- Sampling: replica exchange, metadynamics
- QM/MM: interface with ORCA, Gaussian
- Analysis: MMTSB, CHARMM-GUI
CHARMm is the commercial version available through Biovia.
Citation
Brooks, B.R. et al. CHARMM: The Biomolecular Simulation Program. J. Comput. Chem. 30, 1545-1614 (2009). DOI:10.1002/jcc.21287
Frequently Asked Questions
What is CHARMM?
CHARMM is a computing applications (hpc) application available in the Paramus App Store. A molecular simulation program for modeling macromolecular systems, providing energy calculations, minimization, dynamics simulations, and sampling methods for proteins, nucleic acids, lipids, and small molecules.
What license does CHARMM require?
CHARMM is distributed under the Academic/Non-profit (Partial) license. Commercial use may require a separate license. License compliance is verified during Paramus OS registration.
How do I install CHARMM?
CHARMM is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select CHARMM for one-click deployment.
What are the key features of CHARMM?
Key features of CHARMM include: Force fields: CHARMM36, CGenFF; Sampling: replica exchange, metadynamics; QM/MM: interface with ORCA, Gaussian; Analysis: MMTSB, CHARMM-GUI.
What type of application is CHARMM?
CHARMM belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does CHARMM run on?
CHARMM runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can CHARMM be automated or integrated with AI workflows?
Yes. CHARMM is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite CHARMM in publications?
The recommended citation for CHARMM is: Brooks, B.R. et al. CHARMM: The Biomolecular Simulation Program. J. Comput. Chem. 30, 1545-1614 (2009). DOI:10.1002/jcc.21287