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ALLEN的计算机模拟液体中分子动力学模拟程序2

PROGRAM LIBRARY OF THE BOOK: "COMPUTER SIMULATION OF LIQUIDS"
BY M.P. ALLEN AND D. TILDESLEY, CLARENDON PRESS, OXFORD 1987.

These programs originally appeared on microfiche in the book
"Computer Simulation of Liquids" by M. P. Allen and D. J. Tildesley,
published by Oxford University Press, 1987. They are made freely available
to members of CCP5, in the hope that they will be useful.  The intention is
to clarify points made in the text, rather than to provide a piece of code
suitable for direct use in a research application.  We ascribe no commercial
value to the programs themselves.  Although a few complete programs are
provided, our aim has been to offer building blocks rather than black boxes.
As far as we are aware, the programs work correctly, but we can accept no
responsibility for the consequences of any errors, and would be grateful to
hear from you if you find any.  You should always check out a routine for your
particular application.  The programs contain some explanatory comments, and
are written, in the main, in FORTRAN-77.  One or two routines are written in
BASIC, for use on microcomputers.  In the absence of any universally agreed
standard for BASIC, we have chosen a very rudimentary dialect. These programs
have been run on an Acorn model B computer.  Hopefully the translation of
these programs into more sophisticated languages such as PASCAL or C should not
be difficult.

INDEX

F.01   PERIODIC BOUNDARY CONDITIONS IN VARIOUS GEOMETRIES
F.02   5-VALUE GEAR PREDICTOR-CORRECTOR ALGORITHM
F.03   LOW-STORAGE MD PROGRAMS USING LEAPFROG VERLET ALGORITHM
F.04   VELOCITY VERSION OF VERLET ALGORITHM
F.05   QUATERNION PARAMETER PREDICTOR-CORRECTOR ALGORITHM
F.06   LEAPFROG ALGORITHMS FOR ROTATIONAL MOTION
F.07   CONSTRAINT DYNAMICS FOR A NONLINEAR TRIATOMIC MOLECULE
F.08   SHAKE ALGORITHM FOR CONSTRAINT DYNAMICS OF A CHAIN MOLECULE
F.09   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 MU VT MONTE CARLO PROGRAM
F.14   ALGORITHM TO HANDLE INDICES IN CONSTANT MU VT 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