Internal Reports

Committor analysis is a powerful, but computationally expensive, tool to study reaction mechanisms in complex systems. The committor can also be used to generate initial trajectories for transition path sampling, a less-expensive technique to study reaction mechanisms. [...]

<p>This deliverables outlines E-CAM&rsquo;s Extended Software DevelopmentWorkshop (ESDW) programme for 2020/2021. In&nbsp;addition, it provides the most recent guidelines for the organisation of these events, including:</p> <ol> <li>the scope of training at ESDW events</li> <li>the structure of ESDWs;</li> <li>the timeline for the organization of an ESDW;</li> <li>the capture of lectures at ESDWs;</li> <li>the role of the E-CAM online training infrastructure;</li> <li>the role of E-CAM programmers at ESDW events;</li> <li>the concept of a module in E-CAM and its acceptance criteria.</li> </ol> <p>The present document is an updated version of deliverable D5.4 [https://doi.org/10.5281/zenodo.2586966] submitted in March 2019, on the guidelines for&nbsp;content, structure and output for our ESDWs [...]

Update on "Hardware Developments IV" (https://doi.org/10.5281/zenodo.3256137) which covers:- Report on hardware developments that will affect the scientific areas of interest to E-CAM and detailed feedback to the project software developers;- discussion of project software needs with hardware and software vendors, completion of survey of what is already available for particular hardware platforms; and,- detailed output from direct face-to-face session between the project end users, developers and hardware vendors..