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 available||11 Feb 2020|
|Publisher||University of Strathclyde|
|Temporal coverage||2019 - 2020|
|Date of data production||2020|
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