CCP5 Program Library

Program Codes 
Descriptions 
Periodic boundary conditions in various geometries. 

5value Gear predictorcorrector algorithm. 

Lowstorage MD programs using leapfrog Verlet algorithm 

Velocity version of Verlet algorithm 

Quaternion parameter predictorcorrector algorithm 

Leapfrog algorithms for rotational motion 

Constraint dynamics for a nonlinear triatomic molecule 

Shake algorithm for constraint dynamics of a chain molecule 

Rattle algorithm for constraint dynamics of a chain molecule 

Hard sphere molecular dynamics program 

ConstantNVT Monte Carlo for LennardJones atoms 

ConstantNPT Monte Carlo algorithm 

The heart of a constant muVT Monte Carlo program 

Algorithm to handle indices in constant muVT Monte Carlo 

Routines to randomly rotate molecules 

Hard dumbbell Monte Carlo program 

A simple LennardJones force routine 

Algorithm for avoiding the square root operation 

The Verlet neighbour list 

Routines to construct and use cell linkedlist method 

Multiple timestep molecular dynamics 

Routines to perform the Ewald sum 

Routine to set up alpha fcc lattice of linear molecules 

Initial velocity distribution 

Routine to calculate translational order parameter 

Routines to fold unfold trajectories in periodic boundaries 

Program to compute time correlation functions 

ConstantNVT molecular dynamics  extended system method 

ConstantNVT molecular dynamics  constraint method 

ConstantNPH molecular dynamics  extended system method 

ConstantNPT molecular dynamics  constraint method 

Cell linkedlists in sheared boundaries 

Brownian dynamics for a LennardJones fluid 

An efficient clustering routine 

The Voronoi construction in 2d and 3d 

Monte Carlo simulation of hard lines in 2d 

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.