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分子模拟的电子书及讲义(链接已经失效，等待重新上传)
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1. computer simulation of liquid 不用介绍了吧^_^ ------------------------------------------------------------------------------------------------------ 文件名:M.P.Allen---computer simulation of liquid.pdf 附带程序：computer simulation of liquid.zip --------------------------------------------------------------------------------------------------------- 因为有网友反应爱存 网盘（isload.com.cn）速度已经不令人满意了，本人上传时也发现确实如此，因此3月9号开始的书籍会上传到新申请的空间里（即http://www.fs2you.com/zh-cn/），之前的14本也会重新上传（爱存里已经上传的不会删除），并且直接给出下载地址，这个网盘里的文件账户健康指标:到100就会自动删除，请大家踊跃下载，保持活跃度。万一链接失效请及时PM我以便重新上传更新链接。另外4月15号统计，本帖已经有超过2800次的访问量了，同时文件账户健康指标到200了 希望大家踊跃下载啊不然就自动删除了；而本帖的回帖只有寥寥十几，希望大家各取所需的同时也顶一次，呵呵，增加信心！ -------------------------------------------------------------------------------------------------------- —————————————————————————————————————— computer simulation of liquid.zip 新链接：http://www.fs2you.com/files/69a170a6-eddf-11dc-93a7-0014221b798a/ M.P.Allen---computer simulation of liquid.pdf 新链接： http://www.fs2you.com/files/ab527619-ede1-11dc-a33a-0014221f3995/ —————————————————————————————————————— 想不到fs2you也挂的这么快 锋芒太露啊 有时间我会重新上传 大家推荐一下快速稳定的网盘 [ Last edited by lei0736 on 2008-9-5 at 10:05 ] |
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7. Molecular Modelling Principles and Applications 文件名： A.R.Leach---Molecular Modelling Principles and Applications.pdf This book provides a detailed description of the techniques employed in molecular modelling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis. The author also discusses the use of more advanced modelling techniques such as the calculation of free energies and the simulation of chemical reactions. In addition he considers aspects of both chemoinformatics and bioinformatics and techniques that can be used to design new molecules with specific properties. Many of the topics are treated in considerable depth but the reader is assumed to have but a basic knowledge of the relevant physical and chemical principles. Most of the theoretical sections are accompanied by simple calculations together with examples drawn from the literature. The book is well illustrated and a colour plate section highlights the impact of computer molecular graphics. The book will prove a valuable text for postgraduate students and professionals and many sections will be useful to final-year undergraduates taking courses in molecular modelling or computational chemistry. 700多页 够长够详细 刚才搜帖子发现有虫子传过 http://www.muchong.com/bbs/viewthread.php?tid=724990&fpage=1 我这个是PDF版本 -------------------------------------------------------------------------------------------------- 新链接： http://www.fs2you.com/files/96a887c2-ee61-11dc-a3d2-0014221f4662/ [ Last edited by lei0736 on 2008-3-11 at 20:33 ] |
7楼2008-03-05 22:05:56
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2. The Art of Molecular Dynamics Simulation 文件名:D C Rapaport---The Art of Molecular Dynamics Simulation.pdf 新链接：http://www.fs2you.com/zh-cn/file ... -80a5-0014221f4662/ 【作者】Dennis C Rapaport 【出版者】Cambridge University Press 【出版日期】1995 【价格】￡29.95 【ISBN】0521599423 【主要内容】 This book describes the extremely powerful technique of molecular dynamics simulation, which involves solving the classical many-body problem in contexts relevant to the study of matter at the atomic level. The method allows the prediction of the static and dynamic properties of substances directly from the underlying interactions between the molecules. Because there is no alternative approach capable of handling such a broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This volume will be of value to advanced students and researchers in physics, chemistry, polymer science and materials science in universities and industrial laboratories. Contents Preface 1 Introduction 2 Basic MD approach soft-disk fluid, methodology, programming, equilibration, sample results. 3 Simulating simple systems equations of motion, potential functions, interaction computations, integration methods, initial state, efficiency, trajectory sensitivity. 4 Equilibrium properties of simple fluids thermodynamics, structure, Voronoi polyhedra, clusters. 5 Dynamical properties of simple fluids transport coefficients, space-time correlation functions. 6 Alternative ensembles feedback and constraint methods for constant temperature and pressure. 7 Nonequilibrium dynamics homogeneous and inhomogeneous systems, sheared flow, heat transport. 8 Rigid molecules dynamics, molecular construction, water, properties, hydrogen bonds. 9 Flexible molecules polymer chains, properties. 10 Geometrically constrained molecules solving the constraint problem, internal forces, alkane chains, properties. 11 Other interactions long-range forces, three-body potentials, dipole fluid, liquid silicon. 12 Step potentials computational scheme, events, results, generalizations. 13 Time-dependent phenomena open systems, thermal convection, obstructed flow. 14 Algorithms for supercomputers MD algorithms for distributed- and vector-processing computers. 15 The future Appendices data management, organizing extensive computations, utility functions, list of variables. Bibliography Indices function index, subject index. [ Last edited by lei0736 on 2008-3-9 at 22:12 ] |
2楼2008-03-05 21:23:36
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3. Introduction to Modeling and Simulation讲义 文件名： MIT spring2006---Introduction to Modeling and Simulation.pdf 有兄弟发的类似的 见以下帖子： http://www.muchong.com/bbs/viewthread.php?tid=725838&pid=6295878&page=1#pid6295878 我这个是2006年的 貌似最新最全的吧 主讲有Prof. S. Yip等牛人 新链接：http://www.fs2you.com/files/56bc149c-ede3-11dc-ac3c-0014221b798a/ [ Last edited by lei0736 on 2008-3-9 at 22:16 ] |
3楼2008-03-05 21:29:32
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4. Understanding Molecular Simulation From Algorithms to Applications 文件名： D.Frenkel---Understanding Molecular Simulation From Algorithms to Applications.rar 包含中文两本，及配套练习，程序 ISBN: 0122673700 Title: Understanding Molecular Simulation: From Algorithms to Applications 1996-08 Author: Daan Frenkel, Berend Smit Publisher: Academic Press Publication Date: 1996-08 Number Of Pages: 443 Average Amazon Rating: 4.5 Summary: Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, Understanding Molecular Simulation describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter is comprised of three components: the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique. Key Features * Gives a unified presentation of computational tools used to study molecular systems in the equilibrium state * Describes simulation techniques and physics behind the phenomena simulated * Emphasizes important topics of phase behavior and computer simulation of macro-molecular (polymer-type) substances * Includes references to the authors home page where additional information from the authors can be found 有虫子发过 http://muchong.com/html/200608/297413.html ，呵呵，为了方便大家我集中再发一遍 中文版： http://www.fs2you.com/files/b6416c40-ede4-11dc-9086-0014221b798a/ 英文版： http://www.fs2you.com/files/8677f10a-ede4-11dc-8636-0014221f3995/ 附带程序和练习： http://www.fs2you.com/files/77651678-ede4-11dc-aa17-00142218fc6e/ http://www.fs2you.com/files/e2f7989c-ede4-11dc-92b9-0014221f4662/ [ Last edited by lei0736 on 2008-3-9 at 22:28 ] |
4楼2008-03-05 21:41:41
