分子动力学源代码下载网址

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
　　


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