Aimed at: All levels
Requirements: Some experience in running MD simulations using Amber, NAMD, or Gromacs.
Abstract: Biomolecular simulation can need some serious computing power so unless you are very lucky, at some stage or other you will probably find yourself needing to use remote resources such as regional or national High-Performance Computing (HPC) services – or maybe thinking if the Cloud could give you what you need. These two workshops will introduce you to tools developed by the UK Biomolecular Simulation community to make it easier to access and use such resources from the comfort and convenience of your familiar desktop or laptop environment.
In the morning you will be introduced to Longbow an automated simulation submission tool designed for HPC. You will learn how to install, configure and how to submit large arrays of simulations. You will be introduced to some of the more advanced Longbow concepts to fully make leverage the power of Longbow in your own workflow.
In the afternoon you will be introduced to the Cloud equivalent of Longbow – Crossbow. Crossbow is ‘Longbow in the Cloud’ but also much more. Using the Cloud can seem a bit daunting to start with, but this workshop, which will be run in association with Amazon Web Services (AWS) will give you a simple introduction, focussed on the needs of a biomolecular simulation scientist.