Summary of grant

Summary of grant

A new Monte Carlo simulation program has been developed, which is suitable for the simulation of small molecules, liquid crystals, polymers and dendrimers. The new program incorporates a number of new features that are specifically designed to improve the sampling of conformational space. Together these features mean that the program works more effectively for many systems than competing methods (i.e. traditional Monte Carlo and molecular dynamics methods). An important feature of the new program is that it can be used on a range of computer systems from single processor PCs to multi-processor machines. Traditionally it has been very difficult to carry out molecular Monte Carlo in parallel. This has limited the usefulness of molecular Monte Carlo methods, particularly on high performance computers, where parallelisation is essential. The incorporation of an efficient parallelisation strategy into the program therefore represents a major breakthrough.