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

@article{brooks:83, 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.}, address = {Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138}, author = {Brooks, Bernard R. and Bruccoleri, Robert E. and Olafson, Barry D. and States, David J. and Swaminathan, S. and Karplus, Martin}, citeulike-article-id = {1129309}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.540040211}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/109583611/ABSTRACT}, doi = {10.1002/jcc.540040211}, issn = {0192-8651}, journal = {Journal of Computational Chemistry}, keywords = {dynamics, force-fields, molecular, software}, month = {FebruaryFebruary}, number = {2}, pages = {187--217}, posted-at = {2009-01-08 22:40:53}, priority = {0}, title = {CHARMM: A program for macromolecular energy, minimization, and dynamics calculations}, url = {http://dx.doi.org/10.1002/jcc.540040211}, volume = {4}, year = {1983} }

TY - JOUR ID - brooks:83 L3 - citeulike-article-id:1129309 N2 - 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. IS - 2 JF - Journal of Computational Chemistry SN - 0192-8651 AD - Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138 EP - 217 TI - CHARMM: A program for macromolecular energy, minimization, and dynamics calculations VL - 4 SP - 187 KW - dynamics KW - force-fields KW - molecular KW - software AU - Brooks, Bernard AU - Bruccoleri, Robert AU - Olafson, Barry AU - States, David AU - Swaminathan, S AU - Karplus, Martin PY - 1983/22// UR - http://dx.doi.org/10.1002/jcc.540040211 ER -