LEADER 03789nam 22006735 450 001 9910299762803321 005 20200704024647.0 010 $a3-319-16375-2 024 7 $a10.1007/978-3-319-16375-8 035 $a(CKB)3710000000416790 035 $a(SSID)ssj0001501608 035 $a(PQKBManifestationID)11840175 035 $a(PQKBTitleCode)TC0001501608 035 $a(PQKBWorkID)11457048 035 $a(PQKB)10682972 035 $a(DE-He213)978-3-319-16375-8 035 $a(MiAaPQ)EBC6314060 035 $a(MiAaPQ)EBC5578157 035 $a(Au-PeEL)EBL5578157 035 $a(OCoLC)910314449 035 $a(PPN)186030541 035 $a(EXLCZ)993710000000416790 100 $a20150518d2015 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt 182 $cc 183 $acr 200 10$aMolecular Dynamics $eWith Deterministic and Stochastic Numerical Methods /$fby Ben Leimkuhler, Charles Matthews 205 $a1st ed. 2015. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2015. 215 $a1 online resource (XXII, 443 p. 95 illus., 71 illus. in color.) 225 1 $aInterdisciplinary Applied Mathematics,$x0939-6047 ;$v39 300 $aBibliographic Level Mode of Issuance: Monograph 311 $a3-319-16374-4 320 $aIncludes bibliographical references and index. 327 $a1.Introduction -- 2.Numerical Integrators -- 3.Analyzing Geometric Integrators -- 4.The Stability Threshold -- 5.Phase Space Distributions and Microcanonical Averages -- 6. The Canonical Distribution and Stochastic Differential Equations -- 7. Numerical Methods for Stochastic Molecular Dynamics -- 8. Extended Variable Methods -- References -- Index. 330 $aThis book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method. . 410 0$aInterdisciplinary Applied Mathematics,$x0939-6047 ;$v39 606 $aApplied mathematics 606 $aEngineering mathematics 606 $aBiomathematics 606 $aApplications of Mathematics$3https://scigraph.springernature.com/ontologies/product-market-codes/M13003 606 $aMathematical and Computational Biology$3https://scigraph.springernature.com/ontologies/product-market-codes/M31000 615 0$aApplied mathematics. 615 0$aEngineering mathematics. 615 0$aBiomathematics. 615 14$aApplications of Mathematics. 615 24$aMathematical and Computational Biology. 676 $a541.394 700 $aLeimkuhler$b Ben$4aut$4http://id.loc.gov/vocabulary/relators/aut$0755577 702 $aMatthews$b Charles$4aut$4http://id.loc.gov/vocabulary/relators/aut 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910299762803321 996 $aMolecular Dynamics$92544351 997 $aUNINA