The Scientific Computing Department provides large scale HPC facilities, computing data services and infrastructure at both STFC Daresbury Laboratory and STFC Rutherford Appleton Laboratory.
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Browsing SCD by Subject "ab initio molecular dynamics"
This repository contains the:
* generated MD trajectories (MD-trajectories.zip)
* relevant settings for MD simulation (relevant-MD-settings.zip)
* instructions to extract relevant information from the MD trajectories (process-MD-trajectories.zip)
* raw data for the figures (data-for-figures.zip)
corresponding to the paper "On the Prospect of Enhancing the Adhesion Strength at Metal−Organic Interfaces via Tensile Strain", ACS Applied Engineering Materials, 2025.
Refer to the README.txt files within each folder for further information. The name of the folders and sub-folders for the MD trajectories are named to be self-explanatory.
