000			01919nam a22001817a 4500
005			20240206102959.0
008			240206b |||||||| |||| 00| 0 eng d
020			_a9780521825689
082			_a541.22 _bRAP
100			_a Rapaport D. C.
245			_a The Art of Molecular Dynamics Simulation _c D. C. Rapaport
250			_a2nd
260			_alondon _bCambridge _c2004
300			_a564p
505			_t1. 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 17. Algorithms for supercomputers 18. More about software 19. The future.
520			_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
942			_2ddc _cBK
999			_c2049 _d2049