DL_POLY's 25th anniversary Special Meeting
Venue: Chicheley Hall, Chicheley Road, Newport Pagnell MK16 9JJ (details).
Date: 3rd November 2017
The event was organised to celebrate the DL_POLY project anniversary and its successes with former and current project contributors and stakeholders.
Molecular Simulation Special Issue
To celebrate the project anniversary we have organised a Molecular Simulation special issue "DL_POLY: Twenty five years of molecular dynamics evolution". The papers will be refereed and will focus on modelling, methodology or numerical/algorithm/software developments related to or carried out with the help of DL_POLY (or its spinoffs DL_MULTI, DL_MESO_DPD). We are looking for high standard unpublished research as well as new angle reflections and summaries of recently published research (with appropriate citations and acknowledgements to originally published work)
The submission deadline is at the end of January 2018.
3 November 2017
08.30-09.00 Registration with Tea/Coffee
09.00-09.05 Official opening (Ilian Todorov)
Chair: Ilian Todorov
09.05-09.35 Prof. Martin Dove (QMUL) - Molecular dynamics simulations of carbon capture by porous hybrid materials
09.40-10.10 Dr. Patrice Bordat (University of Pau) - Solvation and free energy module implemented in DL_POLY: Study for a preferential CO2/CH4 adsorption in silica monoliths
10.15-10.35 Tea/Coffee Break
Chair: Tim Forester
10.40-11.10 Prof. John Harding (University of Sheffield) - Understanding biomineralisation: what has DL_POLY ever done for us?
11.15-11.45 Dr. Simone Melchionna (ISC-CNR) - Proteins and multiscale biology: the long time legacy of DL_POLY
11.50-12.20 Prof. Richard Catlow (UCL/University of Cardiff) - Molecular dynamics in Catalytic systems
Chair: Maurice Leslie
13.30-14.00 Dr. Kostya Trachenko (QMUL) - Using DL_POLY to understand radiation damage effects and soft matter (glasses, liquids, supercritical fluids)
14.05-14.35 Dr. P.-L. Chau (Institut Pasteur) - General Anaestheics and Membrane Interactions
14.40-15.10 Dr. David Quigley (University of Warwick) - The Hackademic Approach to Simulations with DL_POLY
15.10-15.30 Tea/Coffee Break
Chair: Neil Allan
15.35-16.05 Prof. Steve Parker (University of Bath) - Atomistic Simulations of Oxide and Mineral Interfaces
16.10-16.40 Prof. Martyn Guest (University of Cardiff) - DL_POLY - A Performance Overview; Analysing, Understanding and Exploiting available HPC Technology
16.45-17.25 Closing Remarks by Prof. William Smith - A Short History of DL_POLY