This dataset contains all the required input files to run the Molecular Dynamics simulations using GROMACS, reported in the paper entitled "The Dipole Moment of Alcohols in the Liquid Phase and in Solution" by Jorge et al.
Each sub-folder contains the necessary topology (.itp and .top), parameter (.mdp) and initial configuration (XXX_initial.gro) files for running GROMACS MD simulations, as well as 200 evenly spaced equilibrium configurations extracted from the trajectory using the utility "gmx trjconv". Each folder also contains the input file (e.g. oniom.inp) required to convert the .gro configurations into the format required to generate Gaussian input files.
A copy of the source codes, written in Fortran 90, used to convert the .gro configurations into Gaussian format are included in the root folder.
Date made available3 Feb 2022
PublisherUniversity of Strathclyde
Date of data productionJan 2021 - Feb 2022

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