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

Authors

  • Bernard R. Brooks,

    1. Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
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    • National Science Foundation Postdoctoral Fellow.

  • Robert E. Bruccoleri,

    1. Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
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    • National Science Foundation Predoctoral Fellow (1977–1980).

  • Barry D. Olafson,

    1. Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
    Current affiliation:
    1. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125
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    • National Institutes of Health Postdoctoral Fellow.

  • David J. States,

    1. Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
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    • Supported by the National Institutes of Health Medical Science Training Program, grant No. GMO-7753.

  • S. Swaminathan,

    1. Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
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  • Martin Karplus

    1. Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
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  • Supported in part by grants from the National Science Foundation and the National Institutes of Health.

Abstract

CHARMM (Chemistry at HARvard Macromolecular Mechanics) 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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