Double exponential vdW functional form

This repository contains the scripts, inputs and the results generated as part of the study A transferable double exponential potential for condensed phase simulation of small molecules. The pre-print is freely available at https://doi.org/10.26434/chemrxiv-2023-28r9s

Structure

This repository is structured into two main directories:

• data-set-curation - contains the scripts used to curate the training and test data sets as well as the final test sets.

• inputs-and-results - contains the most up to date input files required to reproduce this study and the associated output files.

Experimental Data Sets

The experimental data sets used in this project were curated from the NIST ThermoML archive FreeSolv and the Minnesota Solvation Database.

Reproducibility

For those looking to reproduce any part of the study, the required dependencies are listed in the environment file and can be installed into a virtual environment via conda:

conda env create --file environment.yaml

The environment must then be activated before the scripts can be used:

conda activate dexp-env

To deactivate the environment use:

conda deactivate

Finally, the environment can be removed via:

conda remove -n dexp-env --all

For more information on installing the conda package manager and virtual environments see the conda guide.