CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

1983/06/01 by Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson +3 · 14,965 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Chemistry #Computational chemistry #Computer science #Enzyme Structure and Function #Mass Spectrometry Techniques and Applications #Molecular dynamics #Physics #Protein Structure and Dynamics #Statistical physics

paper · doi:10.1002/jcc.540040211

published in Journal of Computational Chemistry 4(2), 187-217 (Wiley)

openalex publication_date 1983/06/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

Abstract

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build structures, energy minimize them by first‐ or second‐derivative techniques, perform a normal mode or molecular dynamics simulation, and analyze the structural, equilibrium, and dynamic properties determined in these calculations. The operations that CHARMM can perform are described, and some implementation details are given. A set of parameters for the empirical energy function and a sample run are included.

Citations

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• A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
• Algorithms for macromolecular dynamics and constraint dynamics
• A relational model of data for large shared data banks
• The interpretation of protein structures: Estimation of static accessibility

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