Tutorial: Tools for Advanced Sampling of Macromolecular Systems

Dates: 16-17 May 2016

Venue: EPCC, The University of Edinburgh, UK

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.

For more information and tutorial material visit the tutorial page.

Macromolecular simulation software workshop

Dates: 12-25 October 2015

Venue: Forchungzentrum Julich, Germany

A two-week workshop run in collaboration with CECAM, with a focus on software tools and software development. The workshop website provides an overview and links to the material. The following aspects of ExTASY were presented:

• High Performance Distributed Computing Tools for Biomolecular Simulations
• Advanced Sampling and Long Timescale Molecular Dynamics