Mercurial > repos > chemteam > biomd_neqgamma
diff test-data/NEQGamma_ofrict2.txt @ 1:afcb925def69 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
| author | chemteam |
|---|---|
| date | Fri, 13 Nov 2020 19:38:28 +0000 |
| parents | 4f3222cb5cf6 |
| children |
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--- a/test-data/NEQGamma_ofrict2.txt Fri Sep 11 21:54:45 2020 +0000 +++ b/test-data/NEQGamma_ofrict2.txt Fri Nov 13 19:38:28 2020 +0000 @@ -1,102 +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 5899.47589006 -79.79027794 -63.40787886 - 0.00002400 98900.16009300 4279.46998290 -78.22207384 124.26696357 - 0.00002600 -2220.79417500 -104.14401258 -76.52588032 336.60454536 - 0.00002800 -90011.60591700 -3909.86256270 -74.69455570 356.26981781 - 0.00003000 -137133.80762700 -4788.99317502 -72.72531275 198.84495402 - 0.00003200 -133164.08762535 -3301.01366740 -70.62158367 8.31697208 - 0.00003400 -84350.83000350 -1403.16159163 -68.38850295 -56.74371545 - 0.00003600 -5905.70960400 -78.25817913 -66.04439500 18.20705271 - 0.00003800 72166.91716950 1135.56715521 -63.58639145 89.69932255 - 0.00004000 120505.51429200 2766.59296252 -61.02332288 7.12530570 - 0.00004200 114021.51919200 3620.20835160 -58.35161851 -226.91946783 - 0.00004400 49243.56428550 1864.88983572 -55.57114618 -478.78785643 - 0.00004600 -55557.34158750 -2090.84722338 -52.69410000 -615.02734999 - 0.00004800 -147217.76437650 -4421.29824187 -49.73405580 -593.86618618 - 0.00005000 -198300.11521500 -3386.87284209 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