CHARMM is a versatile molecular modeling and simulation program designed to provide broad capabilities for simulating many-particle systems, and 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.
CHARMM is designed to run on a variety of UNIX-compatible platforms, from high-performance parallel computers with integrated GPUs, to smaller GPU-based workstations. CHARMM supports three GPU accelerated engines, BLaDE and DOMDEC, both written and maintained within CHARMM, and OpenMM. All support MD with slightly different sets of restraints and integrators available, BLaDE and DOMDEC support λ-dynamics simulations for free energy calculations and OpenMM provides support for conventional fixed λ-based free energy calculations. Additionally, CDOCKER utilizes GPU acceleration in both the FFT docking mode and in the conformational search mode. OpenMM is supported through the CHARMM/OpenMM API, in which calculations are fully set-up in CHARMM and use of OpenMM requires only simple modifications of the CHARMM/pyCHARMM scripts. Current best practices builds CHARMM/pyCHARMM from a conda environment with a host of compilers and NVIDIA CUDA and drivers. CHARMM/pyCHARMM with OpenMM also takes advantage of OpenCL for acceleration on AMD and Apple GPUs and hardware.
CHARMM is available to academic, government and nonprofit labs free of charge. CHARMM is also available to computing centers, provided that access is limited to academic or nonprofit users only; users need not have individual CHARMM licenses.
While we distribute CHARMM for academic, government and nonprofit use only, for-profit companies may contact BIOVIA, which distributes the commercial version, called CHARMm.
For more information on the CHARMM program, its capabilities and documentation, visit www.academiccharmm.org.
To obtain the current version of CHARMM (v. 49), please register here.
For other inquiries, you may contact us by email.