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)
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]
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)
This record has no associated files available for download.
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
Catalogue record
Date deposited: 01 Oct 2019 16:31
Last modified: 06 May 2023 01:34
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Contributors
Creator:
Richard Bradshaw
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