Data for: "A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies"

Dataset

Description

This file contains all input files for GROMACS simulations presented in the paper by Barrera and Jorge, entitled "A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies". The files are divided in two main folders, one for parameterisation of the new force field, which contains a Python script to generate all necessary input files, and another for the validation and comparison of the new PolCA model against the existing TraPPE model. The latter folder is organised by force field and then by solute/solvent system.
Date made available11 Feb 2020
PublisherUniversity of Strathclyde
Temporal coverage2019 - 2020
Date of data production2020

Cite this

Jorge, M. (Owner), Barrera, M. C. (Creator) (11 Feb 2020). Data for: "A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies". University of Strathclyde. Alcohol_model_files(r.zip), README(.txt). 10.15129/81a27bde-cf07-4946-9ab6-911138e83e04