Research data supporting On the Accuracy of One and Two Particle Solvation Entropies
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Description
This is the data associated with the publication "On the Accuracy of One and Two Particle Solvation Entropies" by B.W.J Irwin and D.J. Huggins.
It contains:
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The input files for the NAMD code used to run the simulations mentioned in the work.
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The data files used to make plots shown in the paper.
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A spreadsheet used to keep track of calculations made for the paper.
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C codes for entropy calculations
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Perl codes for running MD simulations in NAMD
Version
Software / Usage instructions
The input files run in NAMD: http://www.ks.uiuc.edu/Research/namd/
.ods files are to be read by open-office spreadsheet.
.gnu file can be run with gnuplot to generate the .svg graphics.
The other files are just column data files.
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Rights and licensing
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
EPSRC (1502911)