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<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks; Robert E. Bruccoleri; Barry D. Olafson; David J. States; S. Swaminathan; Martin Karplus · Journal of Computational Chemistry · 1983

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Author / responsible party
Bernard R. Brooks; Robert E. Bruccoleri; Barry D. Olafson; David J. States; S. Swaminathan; Martin Karplus
Publisher
Journal of Computational Chemistry
Year
1983
Language
English

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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.

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APA 7

Brooks, B. R, Bruccoleri, R. E, Olafson, B. D, States, D. J, Swaminathan, S, & Karplus, M. (1983). CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. https://doi.org/10.1002/jcc.540040211

MLA

Brooks, Bernard R, et al. "CHARMM: A program for macromolecular energy, minimization, and dynamics calculations." 1983. https://doi.org/10.1002/jcc.540040211.

Chicago

Brooks, Bernard R, Robert E. Bruccoleri, Barry D. Olafson, David J. States, S. Swaminathan, and Martin Karplus. 1983. "CHARMM: A program for macromolecular energy, minimization, and dynamics calculations.". https://doi.org/10.1002/jcc.540040211.

Harvard

Brooks, B. R. et al. 1983, CHARMM: A program for macromolecular energy, minimization, and dynamics calculations, Journal of Computational Chemistry, available at: https://doi.org/10.1002/jcc.540040211 [Accessed 7 Aug. 2026].

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Title
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Author / contributors
Bernard R. Brooks; Robert E. Bruccoleri; Barry D. Olafson; David J. States; S. Swaminathan; Martin Karplus
Publisher
Journal of Computational Chemistry
Publication year
1983
Language
English

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Computer science; Molecular dynamics; Statistical physics; Computational chemistry; Chemistry; Physics
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