"Computer Simulation of Liquids" programs


Please read the disclaimer. Here are all the computer simulation code examples appearing in the book "Computer Simulation of Liquids" by M. P. Allen and D. J. Tildesley (Clarendon Press, Oxford, 1987 (hardback), 1989 (paperback)). Just click on the appropriate item below (having set your browser to download it as a file, assuming that is what you want to do).

  1. Periodic boundary conditions in various geometries
  2. 5-value Gear predictor-corrector algorithm
  3. Low-storage MD programs using leapfrog Verlet algorithm
  4. Velocity version of Verlet algorithm
  5. Quaternion parameter predictor-corrector algorithm
  6. Leapfrog algorithms for rotational motion
  7. Constraint dynamics for a nonlinear triatomic molecule
  8. SHAKE algorithm for constraint dynamics of a chain molecule
  9. RATTLE algorithm for constraint dynamics of a chain molecule
  10. Hard sphere molecular dynamics program
  11. Constant-NVT Monte Carlo for Lennard-Jones atoms
  12. Constant-NPT Monte Carlo algorithm
  13. The heart of a constant mu VT Monte Carlo program
  14. Algorithm to handle indices in constant mu VT Monte Carlo
  15. Routines to randomly rotate molecules
  16. Hard dumb-bell Monte Carlo program
  17. A simple Lennard-Jones force routine
  18. Algorithm for avoiding the square root operation
  19. The Verlet neighbour list
  20. Routines to construct and use cell linked-list method
  21. Multiple timestep molecular dynamics
  22. Routines to perform the Ewald sum
  23. Routine to set up alpha fcc lattice of linear molecules
  24. Initial velocity distribution
  25. Routine to calculate translational order parameter
  26. Routines to fold/unfold trajectories in periodic boundaries
  27. Program to compute time correlation functions
  28. Constant-NVT molecular dynamics - extended system method
  29. Constant-NVT molecular dynamics - constraint method
  30. Constant-NPH molecular dynamics - extended system method
  31. Constant-NPT molecular dynamics - constraint method
  32. Cell linked-lists in sheared boundaries
  33. Brownian dynamics for a Lennard-Jones fluid
  34. An efficient clustering routine
  35. The Voronoi construction in 2d and 3d
  36. Monte Carlo simulation of hard lines in 2d
  37. Routines to calculate Fourier transforms