The primary issue is to enable end-users in the domain of chemistry to make use of computational applications. Currently, a small set of expert-users is able to make use of these tools and they often perform tasks for end-users. This setup does not scale up well as the number of expert-users is not growing. Many of the tasks are well defined and it should be possible to enable these via a web portal. By using Rapid from OMII-UK we will be able to quickly develop these web portals and deploy them on existing computational resources.
Currently, the chemists use only computational resources they own themselves (two clusters, one in Edinburgh and one in St. Andrews). A secondary issue is that these resources are over utilised, hence our aim is to enable the chemists to run applications on other computational resources, such as the Edinburgh Compute Data Facility (ECDF), the National Grid Service (NGS) and the national super computer, HeCTOR.