MMM Hub Software Spotlight: DL_Poly Molecular Simulation

Alin Marin-Elena, STFC

Wednesday 5 May 2021
Time: 15:00 - 16:00 BST
Venue: Join Zoom Meeting

Meeting ID: 997 4649 6587
Passcode: TYCSWS
Contact: George Booth

We are pleased to introduce the inaugural TYC-MMM "Software Spotlight" event.

These events highlight a particular software package relevant to the materials modelling community, and well-used within the Tier-2 infrastructure in the UK. The talks will be divided in two parts: the first will highlight some of the capabilities of the code in addressing research problems, and key results in the literature which have resulted from the softwares use.  In the second part there will be a deep dive into the code, with a hands-on demonstration of the practicalities of a simulation with the code, from input and output files to the parallelism and optimal use of the code on modern (primarily Tier-2) HPC resources. The aim is to reduce the barrier to entry of this code, and expose the audience to the range of capabilities of this code.

In this first event, we will look at the DL_Poly Molecular Simulation Package, a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory, which has just released a major new update. This will be given by one of the developers of this package, Alin Marin Elena.


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