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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 three 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.

  • scripts - contains the scripts used to generate the input schemas / files, and scripts which perform ancillary data analysis.

Experimental Data Sets

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