CHARMM¶

Description¶

This module enables the use of the CHARMM software

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

Environment Modules¶

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

Environment Variables¶

HPC_CHARMM_DIR - installation directory
HPC_CHARMM_BIN - executable directory
HPC_CHARMM_LIB - library directory

Categories¶

chemistry, simulation