LEADER 03690nam  22006612  450 
001 9910828065703321
005 20151005020623.0
010   $a1-107-14671-2
010   $a1-139-63703-7
010   $a0-511-64818-9
010   $a0-511-19374-2
010   $a0-511-56632-8
010   $a0-511-81658-8
010   $a0-511-19448-X
035   $a(CKB)1000000000353444
035   $a(EBL)259878
035   $a(OCoLC)144618365
035   $a(SSID)ssj0000277014
035   $a(PQKBManifestationID)11204998
035   $a(PQKBTitleCode)TC0000277014
035   $a(PQKBWorkID)10245822
035   $a(PQKB)11564725
035   $a(UkCbUP)CR9780511816581
035   $a(MiAaPQ)EBC259878
035   $a(Au-PeEL)EBL259878
035   $a(CaPaEBR)ebr10130393
035   $a(OCoLC)935232835
035   $a(PPN)261288598
035   $a(EXLCZ)991000000000353444
100   $a20141103d2004||||  uy|            0
101 0 $aeng
135   $aur|||||||||||
181   $ctxt$2rdacontent
182   $cc$2rdamedia
183   $acr$2rdacarrier
200 14$aThe art of molecular dynamics simulation /$fD.C. Rapaport$b[electronic resource]
205   $aSecond edition.
210  1$aCambridge :$cCambridge University Press,$d2004.
215   $a1 online resource (xiii, 549 pages) $cdigital, PDF file(s)
300   $aTitle from publisher's bibliographic system (viewed on 05 Oct 2015).
311   $a0-521-53275-2 
311   $a0-521-82568-7 
320   $aIncludes bibliographical references (p. 519-531) and indexes.
327   $aCover; Half-title; Title; Copyright; Contents; Preface to the first edition; Preface to the second edition; About the software; 1 Introduction; 2 Basic molecular dynamics; 3 Simulating simple systems; 4 Equilibrium properties of simple fluids; 5 Dynamical properties of simple fluids; 6 Alternative ensembles; 7 Nonequilibrium dynamics; 8 Rigid molecules; 9 Flexible molecules; 10 Geometrically constrained molecules; 11 Internal coordinates; 12 Many-body interactions; 13 Long-range interactions; 14 Step potentials; 15 Time-dependent phenomena; 16 Granular dynamics
327   $a17 Algorithms for supercomputers18 More about software; 19 The future; Appendix; References; Function index; Index; Colophon
330   $aThe extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book, first published in 2004, is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.
606   $aCondensed matter$xComputer simulation
606   $aMolecular dynamics$xComputer simulation
615  0$aCondensed matter$xComputer simulation.
615  0$aMolecular dynamics$xComputer simulation.
676   $a539/.6
700   $aRapaport$b D. C.$01612614
801  0$bUkCbUP
801  1$bUkCbUP
906   $aBOOK
912   $a9910828065703321
996   $aThe art of molecular dynamics simulation$93941508
997   $aUNINA