CHARMM

Description

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

Run module spider charmm to find out what environment modules are available for this application.