Mercurial > repos > chemteam > biomd_neqgamma
diff test-data/NEQGamma_ofrict2.txt @ 0:4f3222cb5cf6 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
| author | chemteam |
|---|---|
| date | Fri, 11 Sep 2020 21:54:45 +0000 |
| parents | |
| children | afcb925def69 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NEQGamma_ofrict2.txt Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,102 @@ +#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff + 0.00000000 820049.57805000 0.00000000 -88.35169831 -280.48699846 + 0.00000200 -4358.85795000 -133.28849699 -88.22972067 -88.19151898 + 0.00000400 -87816.09622050 -2381.86180009 -87.98019601 206.78227553 + 0.00000600 -131399.91872250 -2484.15267240 -87.60563052 420.75577467 + 0.00000800 -157962.78872850 -1272.80096612 -87.09850727 415.54857404 + 0.00001000 -138547.98040200 423.68679663 -86.46203739 220.05544591 + 0.00001200 -75149.24467650 831.83995256 -85.69381797 -19.39421284 + 0.00001400 17412.26728800 -230.42745195 -84.78750605 -184.44489621 + 0.00001600 115480.21126350 -952.91141368 -83.74024527 -254.60297579 + 0.00001800 188259.22998000 590.17608290 -82.55443295 -258.51588475 + 0.00002000 212009.57662500 3845.90958964 -81.23547895 -201.73752699 + 0.00002200 179721.96976500 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