ExTASY tutorial 16/17 May 2016
Molecular Dynamics is a well-established method for sampling the phase space of macromolecules. However, the complex potential energy landscapes of real systems means that brute-force MD is not enough to observe rare events such as transitions between (for example) folded and unfolded states of a protein, and new tools are needed to accelerate sampling.
This two-day tutorial provides an introduction to Advanced Sampling methods for macromolecules based on the Locally Scaled Diffusion Map (LSDMap) and Complementary Coordinates (CoCo) methods. Participants will have the opportunity to learn about software tools to implement these methods, in particular the EnsembleMD toolkit, which enables coupled workflows of Molecular Dynamics simulations and analysis tools to be executed on massively parallel HPC systems.
The tutorial is run as part of the EPSRC/NSF ExTASY project and is open to all researchers worldwide. Funding is available to support travel costs for those who need it - please provide an estimate of your travel costs when you register. Do not book travel until we have confirmed by email that we will cover your costs.
For registration visit https://www.epcc.ed.ac.uk/extasy-tutorial-1617-may-2016