Molecular Simulation of Fluids

The intervening years since the publication of the first edition of this book have witnessed an enormous growth in popularity of molecular simulation. Examples include; advances in computational chemistry, resulting in highly accurate two-body ab initio potentials; new methods for simulating solid-liquid equilibria; and the widespread use of object-orientation for simulation. The second edition reflects advances made in key areas of molecular simulation. The emergence of parallel computing is arguably the most important contribution to the ongoing success of molecular simulation. In particular, its scientific impact has been supercharged by the introduction of graphical processor units (GPUs). The second edition shows how object-oriented C++ simulation codes can be simply modified to execute in parallel on both multiple processors and GPUs. MPI is used for the multi-CPU code, whereas CUDA integrates very well with C++ code and facilitates the near-seamless transition to GPUs. The simulation codes are grouped into software packages, which can be simply by clicking appropriate link in the table below, which will download a compressed directory file containing the source, header and data files.

Summary of Software Downloads

The above table includes a section that provides details of any updates to the code following publication.

As detailed in the book, the codes were specifically developed to assist readers who would like to quickly take advantage of parallel computing, perhaps by modifying their own existing serial code. It is a starting point for further learning, which deliberately avoids the complications inherent in more sophisticated strategies. This may also be useful for readers who require an improved understanding of some of the key underlying technical aspects of large scale parallel-enabled molecular simulation software packages. A software user's guide is given in the book's Appendix.

Errata

None.

The molecular simulations codes were developed and tested on the Swinburne University supercomputer (OzSTAR), which is located on the traditional lands of the Wurundjeri people.