分子动力学源代码下载网址
以下是我正在用的几个非常不错的网址。尤其是钻石推荐的那个，模拟更为方便。
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http://www.fos.su.se/physical/sasha/md_prog.html
The current version of the program (Fortran-77) may be downloaded from md50.tar.gz (3.3M). Previous version 4.4 is also available: md44.tar.gz. Please reffer to us in any publication of the results obtained by this program. The relevant reference (which is also a manual) is: A.P.Lyubartsev, A.Laaksonen, MDynaMix - A scalable portable parallel MD simulation package for arbitrary molecular mixtures" Computer Physics Communications, 128, 565-589 (2000).
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http://www.ud.infn.it/~ercolessi/md/
A molecular dynamics primer with examples in Fortran 90.
You can also download it in your preferred Postscript or PDF format: Uncompressed Compressed PDF
A4 paper (Europe) md.ps (783 kB) md.ps.gz (168 kB) md.pdf (435 kB)
Letter paper (USA) md-usa.ps (783 kB) md-usa.ps.gz (168 kB) n.a.
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http://molsim.chem.uva.nl/frenkel_smit/README.html---------钻石推荐
The following Case Studies are presented in the book. Clicking on the name of the Case Study will lead you to a page where you can download this Case Study. It is also possible to download all Case Studies in one file in zip-format or tar.gz-format. All programs are pre-compiled for Redhat Linux 6.1 (Cartman) on an i386.
所有程序来自《Understanding Molecular Simulations》 D. Frenkel and B. Smit
中文翻译书是《分子模拟--从算法到应用》汪文川 译
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http://www.ccp5.ac.uk/librar.shtml#ALLENTID
所有程序来自《Computer Simulation of Liquids》
Readers should also note that we are authorised to supply the example programs originally published in the book ``Computer Simulation of Liquids'', by M.P. Allen and D.J. Tildesley (Clarendon Press, Oxford 1987).
Programs from the Book ``Computer Simulation of Liquids''
Complete library, tar.gz format http
F.1 Periodic boundary conditions in various geometries
F.2 5-value Gear predictor-corrector algorithm
F.3 Low-storage MD programs using leapfrog Verlet algorithm
F.4 Velocity version of Verlet algorithm
F.5 Quaternion parameter predictor-corrector algorithm
F.6 Leapfrog algorithms for rotational motion
F.7 Constraint dynamics for a nonlinear triatomic molecule
F.8 Shake algorithm for constraint dynamics of a chain molecule
F.9 Rattle algorithm for constraint dynamics of a chain molecule
F.10 Hard sphere molecular dynamics program
F.11 Constant-NVT Monte Carlo for Lennard-Jones atoms
F.12 Constant-NPT Monte Carlo algorithm
F.13 The heart of a constant muVT Monte Carlo program
F.14 Algorithm to handle indices in constant muVT Monte Carlo
F.15 Routines to randomly rotate molecules
F.16 Hard dumb-bell Monte Carlo program
F.17 A simple Lennard-Jones force routine
F.18 Algorithm for avoiding the square root operation
F.19 The Verlet neighbour list
F.20 Routines to construct and use cell linked-list method
F.21 Multiple timestep molecular dynamics
F.22 Routines to perform the Ewald sum
F.23 Routine to set up alpha fcc lattice of linear molecules
F.24 Initial velocity distribution
F.25 Routine to calculate translational order parameter
F.26 Routines to fold unfold trajectories in periodic boundaries
F.27 Program to compute time correlation functions
F.28 Constant-NVT molecular dynamics - extended system method
F.29 Constant-NVT molecular dynamics - constraint method
F.30 Constant-NPH molecular dynamics - extended system method
F.31 Constant-NPT molecular dynamics - constraint method
F.32 Cell linked-lists in sheared boundaries
F.33 Brownian dynamics for a Lennard-Jones fluid
F.34 An efficient clustering routine
F.35 The Voronoi construction in 2d and 3d
F.36 Monte Carlo simulation of hard lines in 2d
F.37 Routines to calculate Fourier transforms
你可以通过这个链接引用该篇文章:http://castep.bokee.com/tb.b?diaryId=179074690
Wednesday, November 28, 2007
Tuesday, November 13, 2007
Wednesday, November 07, 2007
Interesting seminars
Title What are Expected from Department Head of Mechanical Engineering?
Speaker Professor Yang LENG
Department of Mechanical Engineering
The Hong Kong University of Science and Technology
Date 14 Sep 2007 (Fri)
Time 2:30pm
Venue Room 5583, HKUST (5/F., Lift # 27/28)
Abstract
As a member in the ME department for more than 15 years, I truly believe that a department head should possess the following essential qualities: 1) have clear visions of the departmentˇs education programs and research development directions, 2) selflessly assist career development and research activities of faculty members, 3) be fair in dealing with departmental matters and make departmental matters as transparent as possible, and 4) enthusiastically promote solidarity and team spirit of all members, including non-academic staff and students in the department. This presentation provides me an opportunity to share my personal views in these four aspects with members in ME department.
Biography
Professor Leng obtained his undergraduate training in Chongqing University, Chongqing, China. After two-year working in Chongqing Research Institute of Mechanical Engineering, he went to US for postgraduate study. He received a MS degree in metallurgical engineering at the Michigan Technological University in 1986, and a PhD degree in materials science at the University of Virginia in 1989. After over two-year post-doctoral research, he became the first lecturer appointed in the Mechanical Engineering Department at HKUST in January 1992. He was substantiated and promoted as an associate professor in 1997. He is currently a full professor in the department and active in biomaterials research. Recently, he has been elected as Fellow of the International Union of Societies for Biomaterials Science and Engineering. He has served as department coordinators of both undergraduate study and postgraduate study.
Title Mechanical Engineering at HKUST - A Personal Perspective
Speaker Prof. Matthew M. F. YUEN
Department of Mechanical Engineering,
The Hong Kong University of Science and Technology
Clearwater Bay, Sai Kung
Hong Kong
Date 5 Sep 2007 (Wed)
Time 2:30pm
Venue Room 5583, HKUST (5/F., Lift # 27/28)
Abstract
As one of the founding member of the Department of Mechanical Engineering, I would like to share my personal view on the future development for the Department. The current status of the Department will be reviewed in the light of the new developments in the University, in Hong Kong, in China and also globally. The way forward to meet the future challenges and to maintain the all round academic excellence of the Department will be outlined.
Biography
Professor Matthew Yuen graduated from the University of Hong Kong with a 1st Class Honours in Mechanical Engineering and obtained his Ph.D. in Mechanical Engineering from Bristol University in 1977. He worked for GEC and Babcock & Wilcox in UK before returning to Hong Kong to lecture at the University of Hong Kong. He joined The Hong Kong University of Science and Technology (HKUST) as one of the founding members of the Department of Mechanical Engineering in 1992. He had served as the Associate Dean of Engineering, the founding Director of the CAD/CAM Facility and the founding Director of the EPACK Laboratory at HKUST. From 2000 to 2007, he held the concurrent position of the Director of Technology Transfer Center and Vice President of the HKUST R&D Corporation to establish a strong partnership between HKUST and the industry. He is currently holding the concurrent positions of Professor of Mechanical Engineering, and Vice President of the HKUST R&D Corporation. Professor Yuen has published more than 200 papers in international journal and conferences. He has won Best Paper Awards from the Institution of Mechanical Engineers, American Society of Mechanical Engineers and The Institute of Electrical and Electronics Engineers. He was also a Commonwealth Fellow and a United Nation Industrial Development Organization Fellow. He is a Fellow of the Institution of Mechanical Engineers, UK and a Fellow of the Hong Kong Institution of Engineers.
Research Interest:
CAD/CAM/CAE:
* Featured-based modeling
* Soft Object modeling
* Collaborative Product Development
* Electronic Packaging
* Interfacial adhesion and delamination
* Thermal interface material
Speaker Professor Yang LENG
Department of Mechanical Engineering
The Hong Kong University of Science and Technology
Date 14 Sep 2007 (Fri)
Time 2:30pm
Venue Room 5583, HKUST (5/F., Lift # 27/28)
Abstract
As a member in the ME department for more than 15 years, I truly believe that a department head should possess the following essential qualities: 1) have clear visions of the departmentˇs education programs and research development directions, 2) selflessly assist career development and research activities of faculty members, 3) be fair in dealing with departmental matters and make departmental matters as transparent as possible, and 4) enthusiastically promote solidarity and team spirit of all members, including non-academic staff and students in the department. This presentation provides me an opportunity to share my personal views in these four aspects with members in ME department.
Biography
Professor Leng obtained his undergraduate training in Chongqing University, Chongqing, China. After two-year working in Chongqing Research Institute of Mechanical Engineering, he went to US for postgraduate study. He received a MS degree in metallurgical engineering at the Michigan Technological University in 1986, and a PhD degree in materials science at the University of Virginia in 1989. After over two-year post-doctoral research, he became the first lecturer appointed in the Mechanical Engineering Department at HKUST in January 1992. He was substantiated and promoted as an associate professor in 1997. He is currently a full professor in the department and active in biomaterials research. Recently, he has been elected as Fellow of the International Union of Societies for Biomaterials Science and Engineering. He has served as department coordinators of both undergraduate study and postgraduate study.
Title Mechanical Engineering at HKUST - A Personal Perspective
Speaker Prof. Matthew M. F. YUEN
Department of Mechanical Engineering,
The Hong Kong University of Science and Technology
Clearwater Bay, Sai Kung
Hong Kong
Date 5 Sep 2007 (Wed)
Time 2:30pm
Venue Room 5583, HKUST (5/F., Lift # 27/28)
Abstract
As one of the founding member of the Department of Mechanical Engineering, I would like to share my personal view on the future development for the Department. The current status of the Department will be reviewed in the light of the new developments in the University, in Hong Kong, in China and also globally. The way forward to meet the future challenges and to maintain the all round academic excellence of the Department will be outlined.
Biography
Professor Matthew Yuen graduated from the University of Hong Kong with a 1st Class Honours in Mechanical Engineering and obtained his Ph.D. in Mechanical Engineering from Bristol University in 1977. He worked for GEC and Babcock & Wilcox in UK before returning to Hong Kong to lecture at the University of Hong Kong. He joined The Hong Kong University of Science and Technology (HKUST) as one of the founding members of the Department of Mechanical Engineering in 1992. He had served as the Associate Dean of Engineering, the founding Director of the CAD/CAM Facility and the founding Director of the EPACK Laboratory at HKUST. From 2000 to 2007, he held the concurrent position of the Director of Technology Transfer Center and Vice President of the HKUST R&D Corporation to establish a strong partnership between HKUST and the industry. He is currently holding the concurrent positions of Professor of Mechanical Engineering, and Vice President of the HKUST R&D Corporation. Professor Yuen has published more than 200 papers in international journal and conferences. He has won Best Paper Awards from the Institution of Mechanical Engineers, American Society of Mechanical Engineers and The Institute of Electrical and Electronics Engineers. He was also a Commonwealth Fellow and a United Nation Industrial Development Organization Fellow. He is a Fellow of the Institution of Mechanical Engineers, UK and a Fellow of the Hong Kong Institution of Engineers.
Research Interest:
CAD/CAM/CAE:
* Featured-based modeling
* Soft Object modeling
* Collaborative Product Development
* Electronic Packaging
* Interfacial adhesion and delamination
* Thermal interface material
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