It is our great pleasure to invite you to an online launch event and workshop to showcase two new software workflows which will be of interest to the Small-angle Scattering and Disordered Materials communities. The development of these tools has been funded by the Ada Lovelace Centre and they are intended to offer users new opportunities to exploit molecular simulation in data analysis.
The workshop will take place online 20-21st February 2023 between 10.00 – 16.00 UK time.
Shapespyer (SCD Shapespyer (stfc.ac.uk)) is a Python toolchain and workflow which can be used to generate starting points for MD simulations of nanostructures found in soft matter and biomolecular systems. Taking any number of sample molecules as inputs, it can automatically generate larger multi-component structures and configurations that can be used as inputs for molecular dynamics simulations carried out on any computing platform. These are compatible with atomistic SAS calculators such as SASCalc.
MuSSIC is a software tool for the calculation of neutron scattering curves from coarse grained molecular simulations. Coarse-grained simulations replace several atoms with a single representative “bead”, simplifying the calculation and increasing the size and timescale that can be simulated, at the expense of some spatial resolution. Provided the coarse-grained representation of underlying atomic structure, the MuSSIC tool can generate scattering curves allowing direct comparison of the simulations to a rigorous benchmark of structural scattering data. Thus, MuSSIC can help in improved analysis of SANS and NIMROD data for large and complex systems, beyond length and time scales available to atomistic simulations.
Please do join us for launch presentations and demonstrations from the lead developers of MuSSIC and Shapespyer, Dr H. Bindu Kolli and Dr Andrey Brukhno. We would also like to discuss the future direction of both projects. To facilitate this we are delighted to confirm the following speakers from our project partners and user community to assist the discussion:
Professor Lorna Dougan (University of Leeds)
Dr Hanna Barriga (Karolinska Instituet)
Professor Dave Adams (University of Glasgow)
Dr Maggie Holme (Chalmers University of Technology)
Dr Andy Smith (Diamond Light Source)
Dr Emily Draper (University of Glasgow)
Dr Alison Paul (Cardiff University)
The registration link may be found below
https://diamondlight.zoom.us/webinar/register/WN_FbrcHdfRTFiYox5LBB9vrA
We would welcome short pitches relating to potential systems which could exploit these packages (5-10 minutes) from interested members of the user community – please contact Bindu Kolli and James Doutch (james.doutch@stfc.ac.uk / hima-bindu.kolli@stfc.ac.uk) directly by 17/02/23