CoSeC Computational Science Centre for Research Communities EPSRC Service Level Agreement with STFC for Computational Science Support FY 2016/17 Report and Update on FY 2017/18 Work Plans This document contains the 2016/17 plans, 2016/17 summary reports, and 2017/18 plans for the programme in support of CCP and HEC communities delivered by STFC and funded by EPSRC through a Service Level Agreement. Notes in blue are in-year updates on progress to the tasks included in the 2016/17 plans. Text highlighted in yellow shows changes to the draft 2017/18 plans that we submitted in January 2017. Contents CCP5 – Computer Simulation of Condensed Phases .......................................................................... 4 CCP5 – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ...................................................... 4 CCP5 – Summary Report (1 April 2016 – 31 March 2017) .................................................... 7 CCP5 –2017 / 18 Plans (1 April 2017 – 31 March 2018) ....................................................... 8 CCP9 – Electronic Structure of Solids .................................................................................................. 9 CCP9 – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ...................................................... 9 CCP9 – Summary Report (1 April 2016 – 31 March 2017) .................................................. 11 CCP9 – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................... 12 CCP-mag – Computational Multiscale Magnetism ........................................................................... 13 CCP-mag – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .............................................. 13 CCP-mag – Summary Report (1 April 2016 – 31 March 2017) ............................................ 14 CCP-mag – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .............................................. 15 CCPNC – NMR Crystallography ......................................................................................................... 15 CCPNC – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .................................................. 15 CCPNC – Summary Report (1 April 2016 – 31 March 2017) ............................................... 17 CCPNC – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................. 18 CCPQ – Quantum Dynamics in Atomic Molecular and Optical Physics ........................................... 18 CCPQ – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ............................................. 19 CCPQ – Summary Report (1 April 2016 – 31 March 2017)............................................ 21 CCPQ – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ............................................. 21 CCP-Plasma – HEC-Plasma Physics .................................................................................................... 22 CCP Plasma/HEC Plasma – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ..................... 23 CCP Plasma/HEC Plasma – Summary Report (1 April 2016 – 31 March 2017) ................... 23 CCP Plasma/HEC Plasma – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ..................... 24 CCPi – Tomographic Imaging ............................................................................................................ 24 CCPi – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ..................................................... 25 CCPi – Summary Report (1 April 2016 – 31 March 2017) ................................................... 26 CCPi – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ..................................................... 27 CCP-PET/MR - Positron Emission Tomography (PET) and Magnetic Resonance (MR) Imaging ...... 28 CCP-PetMR – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .......................................... 28 CCP-PetMR – Summary Report (1 April 2016 – 31 March 2017) ........................................ 29 CCP-PetMR –2017 / 18 Plans (1 April 2017 – 31 March 2018) ........................................... 30 CCPBioSim - Biomolecular Simulation at the Life Sciences Interface .............................................. 30 CCPBioSim – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ........................................... 31 CCP-BioSim – Summary Report (1 April 2016 – 31 March 2017) ........................................ 33 CCP-BioSim – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .......................................... 34 MCC – Materials Chemistry Consortium ........................................................................................... 35 MCC – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ..................................................... 35 MCC – Summary Report (1 April 2016 – 31 March 2017) ................................................... 38 MCC – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ..................................................... 40 UKCP – UK Car-Parrinello Consortium .............................................................................................. 41 UKCP – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .................................................... 41 UKCP – Summary Report (1 April 2016 – 31 March 2017) ................................................. 42 UKCP – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................... 43 UK-COMES - UK Consortium on Mesoscale Engineering Sciences .................................................. 43 UK-COMES – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ........................................... 44 UK-COMES – Summary Report (1 April 2016 – 31 March 2017) ........................................ 45 UK-COMES – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ........................................... 45 HEC Plasma Physics ........................................................................................................................... 46 HECBioSim ......................................................................................................................................... 46 HECBioSim – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ........................................... 46 HECBioSim – Summary Report (1 April 2016 – 31 March 2017) ......................................... 47 HECBioSim – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ........................................... 48 Software Outlook .............................................................................................................................. 50 Software Outlook – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ................................ 50 Software Outlook – Summary Report (1 April 2016 – 31 March 2017) .............................. 52 Software Outlook – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ................................ 53 Appendix 1: Detailed 2017 / 18 Plans ................................................................................................... 55 CCP5 – Computer Simulation of Condensed Phases CCP5 is the Collaborative Computational Project for computer simulation of condensed phase materials at length scales spanning from atomistic to mesoscopic levels. Founded more than 35 years ago, CCP5 has promoted the involvement of UK scientists in collaborative research achieved via software and methodology development, training, networking and outreach. It provides support for all UK scientists engaged in developing, applying and exploiting computer simulation methods for condensed matter systems. CCP5 has over 450 UK members and over a 1000 international members, which comprise research active academic faculty staff in 35 different UK universities and at least 18 other UK industrial, charitable or government organisations. A distinctive feature of CCP5 is its successful strategy of developing and disseminating new codes and methods for all kinds of materials problems. These include solid-state materials, polymers, colloidal solutions, liquids and mixtures, liquid crystals, surfaces and interfaces, homogeneous and heterogeneous catalysts, mineral, bio-mineral, organic and bio-molecular systems. The core software support covers numerical energy minimisation, classical molecular dynamics and Monte Carlo simulation, ranging from atomistic to multi-scale molecular systems. An increasing effort is exerted to tackle major challenges in cutting edge parallel simulations, linking atomistic and higher level models with first principles (quantum), spanning longer time- and length-scales by means of coarse-graining and mesoscale modelling so as to provide reliable multi-scale simulation protocols. CCP5 major software and methodology support includes five active projects which together account for over 4,000 active licence holders worldwide and over 500 google scholar citation in 2016. DL_POLY is a general purpose, classical, particle dynamics program. DL_MESO is a general purpose Dissipative Particle Dynamics program. DL_MONTE is a general purpose particle Monte Carlo program. ChemShell is an advanced command line environment with tools and methods for modelling materials systems simultaneously in classical and quantum terms. DL_FIELD is a chemoinformatics program for conversion of materials structures from XYZ/PDB description to structure and force-field model files suitable for input into DL_POLY, DL_MESO and DL_MONTE. CCP5 also provides funding for undergraduate student bursaries, workshop and conference