Parallel Simulation Techniques
A key part of our work involves the design and implementation of parallel simulation techniques. These techniques allow computational problems to be tackled by an array of powerful processors working together. We have recently developed new computer codes which allow molecular dynamics and Monte Carlo simulations to be carried out in parallel. These techniques are readily translated to other parallel systems, paving the way for a new generation of large-scale simulations of chemical systems. Our current work in this area involves in the design of new methods for the large-scale simulation of polymer systems and the development of parallel tempering methods. More information about our programs is available from our software page.
- Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials, Wilson M. R., Allen M. P., Warren M. A., Sauron A., Smith W. J. Comput. Chem., 1997, 18, 478- 488
- Wilson M. R. Parallel molecular dynamics techniques for the simulation of anisotropic systems. In Advances in the Computer Simulations of Liquid Crystals. Eds. P. Pasini, C. Zannoni, (Kluwer Academic Publishers, The Netherlands 2000), 389-415.
- Ilnytskyi J, Wilson M. R. A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard-Jones and/or Gay-Berne sites. Comput. Phys. Comm., 2001, 134, 23-32.
- Ilnytskyi J. M., Wilson M. R. A domain decomposition molecular dynamics program for the simulation of flexible molecules of spherically-symmetrical and nonspherical sites. II. Extension to NVT and NPT ensembles. Comput. Phys. Comm., 2002, 148, 43-58.
- Parallel computer simulation techniques for the study of macromolecules Wilson M. R., Ilnytskyi J. M., in Computer Simulations of liquid crystals and polymers, eds Pasini P., Zannoni C. and Zŭmer S., (Kluwer 2004), 335-356.