Data for: "New force-field for organosilicon molecules in the liquid state and in solution"

Dataset

Description

This data set contains all input files associated with the paper "New Force Field for Organosilcon Molecules in the Liquid State and in Solution", by Jorge et al. There are two folders, one for molecular dynamics simulations to calculate bulk liquid properties and solvation free energies, and another for quantum mechanical calculations used to parameterise dihedral potentials. The former is organised by molecule, using the abbreviated notation described in the paper (e.g. Met4Si is tetramethylsilane). Each of the molecule folders contains Gromacs input files for bulk liquid simulations, as well as a sub-folder for solvation free energy calculations using the BAR method, with separate decoupling of Lennard-Jones and Electrostatic contributions. The QM folders are organised by dihedral scan, again using the atom notation described in the paper.
Date made available6 Sep 2021
PublisherUniversity of Strathclyde
Date of data productionSep 2020 - Jun 2021

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