abstract bibtex

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.

@article{BrooksKarplus1983CHARMM, 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.}, added-at = {2016-02-03T22:58:15.000+0100}, author = {Brooks, Bernard R and Bruccoleri, Robert E. and Olafson, Barry D. and States, David J. and Swaminathan, S. and Karplus, Martin}, biburl = {http://www.bibsonomy.org/bibtex/2541403857a4d4b069c0d0c2fa97cb49d/salotz}, description = {MSU Libraries SearchPlus}, interhash = {8ebe514385ae2215a0aac184adec3c57}, intrahash = {541403857a4d4b069c0d0c2fa97cb49d}, journal = {Journal of Computational Chemistry}, keywords = {molecular-dynamics computational-biology}, month = {Summer}, number = 2, pages = {187-217}, timestamp = {2016-02-03T22:58:15.000+0100}, title = {CHARMM: A program for macromolecular energy, minimization, and dynamics calculations}, volume = 4, year = 1983 }

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