The aim of this workshop is to learn the latest developments of high-throughput molecular dynamics simulations [Harvey12], and to give scientists the opportunity to exchange their experiences. Hands-on session and training will be given using HTMD a powerful programmable environment to prepare, handle, simulate and analyze molecular simulations, and ACEMD a highly efficient, best-in-class graphical processing units (GPUs) centric code for running MD simulations, and its protocols. The high arithmetic performance of recent GPUs offers an important technological advance for molecular dynamics simulations but real benefits are only apparent if thousands of simulations are used, i.e. high-throughput. Environments like HTMD are designed to get the scientist to focus on the science and applications, rather than the technicalities. This workshop is a great opportunity for industrial partners to get an overview of the state-of-the-art in molecular simulations for medicinal chemistry and drug design.
What should I expect from this meeting? Learn the most efficient ways to parametrise and build systems and to ensemble and trajectory analysis, find where and how to run and develop your own protocols, and how to share and seek for help. At the end of the meeting you should be able to exploit several standard methodologies in molecular simulations but also to implement new ones.
Format. The program will consist of tutorial classes, a few short oral presentations, hands-on and poster sessions. Abstracts should be submitted in English during registration. Refreshments and a social dinner will be offered, as well as several Tesla K20 will be given as prizes for the best presentations and posters.
Registration and Deadlines. Please note that there is no registration fee for this conference, but the number of participants is limited to 40. The first 20 registrants will be automatically accepted while the rest will be selected based on abstracts. Registration is open until the end of September, and accepted short talks/posters will be notified within the first two weeks of October 2015.
During this workshop, Acellera staff members will be available for help on any of your systems and access to GPU equipped machines will be provided.
Requirements: Please bring your laptop to participate to the hands-on. The laptops should run 64bit Linux.
More info at: http://workshop.htmd.org/