CHARMM News (Nov. 10, 2014):Michael Crowley and Antti-Pekka Hynninen will be giving a webinar on November 11 regarding the new GPU- capable DOMDEC functionality. Additional information may be found at the main page for the webinar. An early version of the DOMDEC GPU code is available in CHARMM version c39b1. A more robust implementation will be available in c40b1, expected for release in August, 2015.
CHARMM News (Oct. 22, 2012):The most recent release of CHARMM makes available to users significant performance enhancements for conventional molecular dynamics calculations, e.g., MD with explicit solvent and periodic boundary conditions using PME. This enhanced performance comes from the development and introduction of the DOMDEC module, by Antti-Pekka Hynninen and Michael Crowley, for simulations on parallel architectures, and for GPU accelerated molecular dynamics from the CHARMM/OpenMM interface, developed by Michael Garrahan and Charles Brooks, which leverages the relatively mature OpenMM API developed by Vijay Pande and coworkers at Stanford. For more information, please see this page.
CHARMM (Chemistry at HARvard Macromolecular Mechanics):
is a versatile and widely used molecular simulation program with broad application to many-particle systems
has been developed with a primary focus on the study of molecules of biological interest, including peptides, proteins, prosthetic groups, small molecule ligands, nucleic acids, lipids, and carbohydrates, as they occur in solution, crystals, and membrane environments
provides a large suite of computational tools that encompass numerous conformational and path sampling methods, free energy estimates, molecular minimization, dynamics, and analysis techniques, and model-building capabilities
is useful for a much broader class of many-particle systems
can be utilized with various energy functions and models, from mixed quantum mechanical-molecular mechanical force fields, to all-atom classical potentials with explicit solvent and various boundary conditions, to implicit solvent and membrane models
has been ported to numerous platforms in both serial and parallel architectures
The previous CHARMM website can be found at http://www.charmm.org/old_site