Going Large: tools to simplify running and analysing large-scale MD simulations on HPC resources - HECBioSim

HECBioSim makes it easy for any UK-based biosimulation scientist to get significant amounts of time on ARCHER, the UK National High Performance Computing Service. Used appropriately, this can make an enormous impact on the quantity and quality of the research that can be done. But learning how to use HPC resources, and analysing the huge amounts of data they can produce, can be a significant challenge.

In this course you will be introduced to Longbow, a Python tool created by the HECBioSim consortium, that allows you to use primary molecular dynamics packages (AMBER, GROMACS, LAMMPS, NAMD) with ease from the comfort of your own desktop, and pyPcazip, a flexible Python-based package for the analysis of large molecular dynamics trajectory data sets.

Note: attendees do not need to be current users of Archer to attend this course. The software packages being taught can be used on any HPC and temporary one-day accounts will be created on Archer for all delegates.

Workshop Material

The workshop material can be found here

Venue

This workshop will be held at Daresbury Laboratory in the Brunner-Mond Training Suite. Delegates should report to the site reception where they will be guided towards the conference registration area.

Science and Technology Facilities Council
Daresbury Laboratory
Sci-Tech Daresbury
Daresbury, Warrington
WA4 4AD

More venue information can be found here.

Registration

Please register for this workshop on the event booking site.

Registration Deadline: 16th November 2015 - registration extended until Friday 20th November 2015

Space Available - 45 delegates.

Fee - This workshop is FREE to attend, however if you register and do not attend then you will be charged a cancellation fee.

Programme

Registration for delegates will be from 9:30-10:00 and the course will finish at 17:00. A full programme will be available shortly.

Accommodation

Accommodation is NOT included with your registration for this event. Should you require accommodation, you should make your own arrangements, a list of places can be found here as a guide.

Instructors

Dr James Gebbie-Rayet (STFC - Daresbury)
Dr Gareth Shannon (Nottingham)
Dr Ardita Shkurti (Nottingham)
Prof Charlie Laughton (Nottingham)

Contact

For further information or queries, contact:

James Gebbie-Rayet james.gebbie@stfc.ac.uk