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Underlying Data For "Evaluating Parameterization Protocols For Hydration Free Energy Calculations With The Amoeba Polarizable Force Field"

Underlying Data For "Evaluating Parameterization Protocols For Hydration Free Energy Calculations With The Amoeba Polarizable Force Field"
Underlying Data For "Evaluating Parameterization Protocols For Hydration Free Energy Calculations With The Amoeba Polarizable Force Field"
This dataset includes underlying data for the publication "Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field"Contents: Modified valence parameters for the Poltype software (valence.py). This can be substituted for the existing valence.py module packaged with Poltype to make the parameter assignment changes detailed in the article supplementary information.Results files for each parameter set (*.txt). Each consists of a 4 x 47 array of numbers. Rows correspond to entries for each sequential ligand. The first column in each row is the experimental hydration free energy. The following three rows are computational hydration free energy predictions from three independent repeat simulations.Script for analysis of results files (analyse_hfe.py). Short script to produce descriptive statistics for packaged datasets. Expects input files in the syntax of *.txt (i.e. 4 x 47 arrays)
Zenodo
Bradshaw, Richard
5e37ccd1-f8a8-4eec-a205-d68b57a877f3
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Bradshaw, Richard
5e37ccd1-f8a8-4eec-a205-d68b57a877f3
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Bradshaw, Richard and Essex, Jonathan (2015) Underlying Data For "Evaluating Parameterization Protocols For Hydration Free Energy Calculations With The Amoeba Polarizable Force Field". Zenodo doi:10.5281/zenodo.35586 [Dataset]

Record type: Dataset

Abstract

This dataset includes underlying data for the publication "Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field"Contents: Modified valence parameters for the Poltype software (valence.py). This can be substituted for the existing valence.py module packaged with Poltype to make the parameter assignment changes detailed in the article supplementary information.Results files for each parameter set (*.txt). Each consists of a 4 x 47 array of numbers. Rows correspond to entries for each sequential ligand. The first column in each row is the experimental hydration free energy. The following three rows are computational hydration free energy predictions from three independent repeat simulations.Script for analysis of results files (analyse_hfe.py). Short script to produce descriptive statistics for packaged datasets. Expects input files in the syntax of *.txt (i.e. 4 x 47 arrays)

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More information

Published date: 2015

Identifiers

Local EPrints ID: 434560
URI: http://eprints.soton.ac.uk/id/eprint/434560
PURE UUID: 04d3b129-8d4a-4726-b325-d7eae1822309
ORCID for Richard Bradshaw: ORCID iD orcid.org/0000-0002-8652-4301
ORCID for Jonathan Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 01 Oct 2019 16:31
Last modified: 02 Oct 2019 00:38

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