CHARMM
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 News (Sep. 22, 2011):
The CHARMM release of the distribution version c36b1 on August 15, 2011 makes the re-factored and modernized Fortran 95 version of CHARMM available. The unmatched scope of CHARMM functionality remains, but the program has a significantly sleeker profile for the memory footprint, which has been reduced by a factor of ten. The latest CHARMM release contains many “under the hood” changes that will be transparent to new and established CHARMM users. However, a key functional feature is that CHARMM is now run-time size configurable, thus allowing users to tailor the size of their executable to meet the needs of their specific problem at run-time. Another aspect of the modernization is that it simplifies preparation of future releases of CHARMM with significant performance enhancements for both serial and parallel calculations as well as with graphics processor units (GPUs). For more information see this page .
With recent code optimizations, including efficient lookup tables for non-bonded interactions (J Comp Chem 30: 1490-1498), molecular dynamics simulations run as fast with CHARMM as with other highly optimized biomolecular MD codes. For example, simulation of the protein NFKB solvated in explicit water (68000 atoms) on a single core requires 0.98s/step with CHARMM compared to 1.2s/step with GROMACS (JCC 30:1490), and simulation of a periodic box of 28005 TIP3P water molecules on 12 cores requires 0.12s/step with CHARMM compared to 0.15s/step with NAMD. 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