BioExcel-2 D3.7 – User Community Support and Engagement Report (final)
Creators: name: Proeme, Arno
name: Norman, Richard
name: Villa, Alessandra
name: Morozov, Dmitry
name: Hospital, Adam
name: Gapsys, Vytautas
name: Bonvin, Alexandre
name: Aristarc Suriñach
name: Martí Municoy
Publisher: name: Zenodo
Year: 2022

description: This document is a final update to deliverables D3.4 - User Community Support and Engagement Report (halftime update) (PM18) and D3.5 - Best Practice Guides (PM24). It describes BioExcel’s community support and engagement activities from PM19 (July 2020) up until and including PM42 (June 2022). It includes a summary for this period of the community events BioExcel (co-)organised or participated in, the in-depth support we have offered to users, our work on standards and best practice, including updates to our Best Practice Guides, and how we have analysed user &amp; community needs to drive our activities. During this reporting period BioExcel has: (Co-)organised and/or participated in<strong> 136 community events, attended by around 10 000 community members,</strong> at which we shared scientific results from the BioExcel Use Cases and/or the capabilities of BioExcel software, at external workshops and conferences and at training courses run together with PRACE, the EuroHPC National Competence Centres, and other HPC CoEs. We organised a workshop - “Best Practices in QM/MM Simulation of Biomolecular Systems”, which was <strong>attended by around 1000 people</strong>. Through our support and engagement work we have started seeing increased uptake of the new GROMACS-CP2K interface we developed, and we deem to have successfully <strong>seeded a new user community</strong>. Hosted<strong> 23 </strong>BioExcel Webinars, <strong>attended live by over 1700 people.</strong> Seen our YouTube channel gain significant momentum, with <strong>~4x greater content consumption rate and ~3x faster growth in subscribers</strong> than during the previous reporting period. Provided direct <strong>in-depth support to over</strong> <strong>1900 community members</strong>, including by <strong>answering around 1500 questions on the AskBioExcel and GROMACS forums combined</strong>. Created, improved, and made available <strong>16 tutorials</strong> for users of BioExcel core software. Engaged in existing and new <strong>pilot projects with industry</strong> and pursued our planned strategy regarding what BioExcel will deliver for industrial users, namely: Prepare and establish BioExcel Enterprises Consolidate existing and establish new business opportunities Further define and validate the BioExcel value proposition Supported the National Centre for Supercomputing Applications in Bulgaria, which hosts the <strong>EuroHPC</strong> Discoverer system by providing lectures and hands-on training in BioExcel software functionality, methodologies and performance on two separate courses. Continued to participate in community <strong>development of standards</strong> such as the Common Workflow Language, FAIR computational workflows, FAIR Digital Objects, BioCompute Objects and Research Object Crate Expanded the <strong>Best Practice Guides</strong> (BPGs) first published at PM24 as part of deliverable D3.5 - Best Practice Guides as we described and planned in that deliverable. We have: Updated the CP2K biomolecular QM/MM BPG to include usage of GROMACS together with CP2K for QM/MM simulation of biomolecular systems Captured the outcomes of our workshop on Best Practices in QM/MM Simulation of Biomolecular Systems in a new software-agnostic Best Practice Guide on general QM/MM modelling &amp; simulation methodology. Added guidance to the GROMACS BPG detailing how to obtain good <strong>performance on two additional European HPC systems</strong> - JUWELS BOOSTER (PRACE) and Discoverer (EuroHPC) - and on using GROMACS postprocessing tools. Adapted activities on an ongoing basis, including after <strong>gathering input, including feedback, from over 1700 community members</strong> and analysing user needs. <strong>Interviewed 8 Key Opinion Leaders (KOLs)</strong> in a range of biomolecular modelling &amp; simulation research areas to help us assess what we have achieved in BioExcel-2 and, crucially, to help us look ahead and calibrate our vision towards the <strong>exascale future</strong>. Designed and begun to prototype an <strong>Ambassador programme </strong>in order to strengthen links with local computational biomolecular research communities<strong> across the EU, </strong>starting with<strong> EU13 member states.</strong>