NanoFocUL 2: Overview | |||||||
Molecular dynamics (MD) plays an important role in nanoscience for the study of structures that can be described by classical methods. These include biological molecules, polymer nanostructures, nanoclusters in which mechanical properties are the major focus, etc. In order to study nanoscale systems by MD, we require a high degree of flexibility in the kinds of force fields implemented, as well as the ability to perform at high efficiency on emerging computer architectures, such as the parallel-vector architecture of the Cray X1/X2 and the massively parallel architecture of the IBM Blue Gene. This NanoFocUL will focus on adding functionality to DL_POLY3, the domain-decomposed version of the popular MD code DL_POLY developed at Daresbury Laboratory in the UK. This NanoFocUL will be of interest to researchers who currently use DL_POLY to study nanoscale systems and would like to be involved in contributing to its extension to new systems and new computing architectures. The main lecturer in the NanoFocUL will be Dr. Bill Smith of the Computational Science and Engineering department within Daresbury Laboratory in the United Kingdom. Bill Smith is the developer of DL_POLY, one of the most popular general-purpose non-commercial molecular dynamics programs.
Link for Bill Smith:
http://www.cse.clrc.ac.uk/database/staff.jsp?surname=smith |