The Scientific Computing Department provides large scale HPC facilities, computing data services and infrastructure at both STFC Daresbury Laboratory and STFC Rutherford Appleton Laboratory.
This dataset contains a collection of scripts, input and output files as supplementary data to the RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions". The Technical Report aims to enable the reader to carry out AIMD (ab inito molecular dynamics) simulations from freely accessible Software and to compare the results with EPSR data based on neutron scattering experiments. The data stored contains example input files for some of these programs and also some scripts for the processing, conversion and analysis of simulation data.
