CHARMM


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 News (Apr. 30, 2012):

An advanced CHARMM tutorial will be held from May 7-10, 2012, at the National Institutes of Health main campus in Bethesda, MD. A full schedule may be found on the CHARMM forums.


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 CHARMM docoumentation is available via the side menu and the CHARMM forums.

The previous CHARMM website can be found at http://www.charmm.org/old_site