Research data supporting On the Accuracy of One and Two Particle Solvation Entropies
Repository URI
Repository DOI
Change log
Authors
Irwin, BWJ
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.
Keywords
Entropy
Publisher
Sponsorship
EPSRC (1502911)