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

Journal of Computational Chemistry - Tập 4 Số 2 - Trang 187-217 - 1983
Bernard R. Brooks1,2, Robert E. Bruccoleri1,3, Barry D. Olafson1,4, David J. States1,5, S. Swaminathan1, Martin Karplus1
1Department of Chemistry, Harvard University, Cambridge, Massachusetts, 02138
2National Science Foundation Postdoctoral Fellow.
3National Science Foundation Predoctoral Fellow (1977–1980).
4National Institutes of Health Postdoctoral Fellow.
5Supported by the National Institutes of Health Medical Science Training Program, grant No. GMO-7753.

Tóm tắt

AbstractCHARMM (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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Journal of Computational Chemistry

Tập 4 Số 2

187-217

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