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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -24,6 +24,20 @@ The authors and publishers do not recommend use of this data for any purpose.
2424It is made freely available, solely to clarify points made in the text.
2525When using or citing the data, you should not imply endorsement by the authors or publishers.
2626
27+ ## Pair distribution function (pair_distribution)
28+ Here we provide data suitable to test the programs ` pair_distribution.f90 ` and ` pair_distribution.py ` ,
29+ which are available in the [ Examples repository] ( https://github.com/Allen-Tildesley/examples ) .
30+ The file ` pair_distribution_data.zip ` contains
31+ a set of 500 configurations
32+ of _ N_ =256 Lennard-Jones atoms,
33+ cut (but not shifted) at _ R_ <sub >c</sub >=2.5&sigma ; ,
34+ at the usual state point &rho ; =0.75, _ T_ =1.0.
35+ The interval between configurations was 100 MC sweeps.
36+ For more details about the programs,
37+ and a plot of the results from this data set
38+ refer to the [ Fortran GUIDE] ( https://github.com/Allen-Tildesley/examples/blob/master/GUIDE.md ) .
39+ or the [ Python GUIDE] ( https://github.com/Allen-Tildesley/examples/blob/master/python_examples/GUIDE.md ) .
40+
2741## Interface pair correlation function (grint)
2842Here we provide data suitable to test the program ` grint.f90 ` ,
2943which is available in the [ Examples repository] ( https://github.com/Allen-Tildesley/examples ) .
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