CCP5 Program Library
(From the Book: Computer Simulation of Liquids)

Programs from 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.

Note: Second edition of the book has been published! To access to the new program versions (Fortran 2003/08 and Phyton) please click here.

M.P.Allen

Complete program codes in compressed archived form click here.

 

Program Codes

Descriptions

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 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

Users should not redistribute or sell the programs, nor is any liability accepted for their use, either by STFC or the program authors. It is a requirement on the user that the programs be fully tested for their intended purpose. Any errors found should be reported to the librarian, for the benefit of other users.

 

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