Provide workshop materials to introduce programmers and scientists to OpenMM, MSMBuilder, and OpenMM Zephyr.
Simbios is excited to announce its Molecular Dynamics Workshop Series. The series consists of three workshops, showcasing software designed for individuals with different interests and experience with molecular dynamics (MD), from novices to experts.
OpenMM Developers Workshop: Geared towards developers who are interested in using the OpenMM library to enable their MD code to run on high performance computer architectures, such as GPUs. The current version of the freely downloadable OpenMM enables MD codes to run on NVIDIA and ATI GPUs, and has demonstrated speed ups of over 100X for implicit solvent simulations. The workshop will highlight the explicit solvent capabilities that will be available in the next OpenMM release (in June) and include a special track focused on integration of OpenMM into AMBER.
Introduction to Markov State Models and MSMBuilder: For researchers who want to analyze MD simulations, mapping out the metastable states of a molecule and the transition rates between them. You will learn about Markov State Models and why they are suitable for this, and use the MSMBuilder software to automatically construct such models, as well as analyze and visualize them.
Introduction to Molecular Dynamics and OpenMM Zephyr: For researchers interested in using MD in their research, including novices to MD. You will learn the theory behind MD and use the OpenMM Zephyr application, which makes it easy to run and visualize MD simulations. OpenMM Zephyr incorporates the OpenMM library, enabling acceleration of the simulations on GPUs.
OpenMM and OpenMM Zephyr are accelerated only on specific NVIDIA and ATI GPU cards.
Oct 11, 2017