DL_Software Training Workshop

DL_Software is a collective term for a number of scientific software packages developed by a group of dedicated scientists from Computational Materials and Molecular Sciences theme at STFC Daresbury Laboratory that implements state-of-the-art simulation methods – from the atomistic through the meso-scopic scales of modelling.

We are pleased to announce that there will be a 3-day, in-person DL_Software training event at the University of Manchester, Manchester, UK from 14-16 May 2025. The packages that are be included in this training are as follows:

• DL_POLY – A general purpose particle dynamics program, able to handle very large systems on large heterogeneous computers. Inclusive of both Molecular Dynamics (MD) and now Dissipative Particle Dynamics (DPD) integrators with variety of classical interaction potential forms it is capable to run atomistic and coarse-grained models of molecular systems.
• DL_FIELD – A general force-field (FF) model setup tool for DL_POLY, Gromacs and Lammps.
• D_ATA – Atom Typer and Analyser for atomistic systems produced from molecular simulations.
• DL_MESO – Lattice Boltzman (LBE)
• Shapespyer – A python driven tool-chain for semi-automatic preparation and running simulations of molecular nanostructures, relevant to condensed softmatter and biomolecular research, using DL_POLY, Gromacs and NAMD.

This is an opportunity for current and potential users of DL_Software to learn how to use these programs, their features and what methodologies they include. The workshop will also offer demonstrations and hands-on sessions giving users the opportunity to compile, run and experiment with the programs as well as interact with their developers.

In addition, the Workshop is also suitable for those who may be interested to seek advice and help in various aspects of computational work that make use of DL_Software. For instance, simulation setup and model development, work flows, or even general advice how you can make use of DL_Software in your research.

Note that attendance is subject to a fee of £50. Beverages and biscuits at breaks and lunch will be provided for free.

REGISTRATION

Preliminary programme:

• Day 1 (Wed, 14^th May):: DL_POLY (MD and DPD) – 9:30-16.30
• Day 2 (Thu, 15^th May):: DL_FIELD & Shapespyer – 9.30-16:30
  • Poster session – 16:30-18:30.
• Day 3 (Fri, 16^th May):: Multiple sessions– 9:30-16:30
  • DL_MESO – Lattice Boltzmann (LBE) 
  • “What’s up Doc?” hands-on sessions 
    • Tutorials, exercises, hackademics tips and tricks 
    • project advice on model set-up and workflows 

Course contents

Course Pre-requisites:

• Linux environment with cmake, python 3, C, C++ and Fortran compilers is the minimum. Hence, knowledge of basic Linux commands, tools and compilation is necessary as is a laptop with a compatible Linux OS environment installed. The last may be either natively (possibly dual boot), as a virtual machine or enabled via WSL2.0 on MS Windows, and via xcode and Homebrew on MacOS.
• Text editors (such as Vim) and visualisation packages such (as VMD, Ovito, ParaView).
• Post A-level knowledge of physics, chemistry, numerical methods and computer simulations. Hence, the training is suitable for final year undergraduate and postgraduate students as well as researchers in the fields of materials sciences.
• Please consider familiarising yourselves with the basics of molecular simulation via our DL_Software Digital Guide.

Venue: Room 2.01, Mansfield Cooper building, University of Manchester.