Mercurial > repos > chemteam > fastpca
diff test-data/NEQGamma_ofrict1.txt @ 3:9ca30ad95444 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
| author | chemteam |
|---|---|
| date | Fri, 13 Nov 2020 19:37:55 +0000 |
| parents | 6f2029791c94 |
| children |
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--- a/test-data/NEQGamma_ofrict1.txt Fri Sep 11 21:55:57 2020 +0000 +++ b/test-data/NEQGamma_ofrict1.txt Fri Nov 13 19:37:55 2020 +0000 @@ -1,102 +1,102 @@ -#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff - 0.00000000 -131993.41016925 0.00000000 -31.41159270 -71.62375840 - 0.00000200 16345.04469682 -1345.26646099 -31.23092179 16.85099383 - 0.00000400 29113.39120702 -1454.28761686 -30.88206666 43.12225366 - 0.00000600 27656.43517472 -264.14035591 -30.38447804 -24.61744170 - 0.00000800 22081.05883970 570.71230720 -29.75116213 -124.82229209 - 0.00001000 9926.50084650 482.67878751 -28.98362546 -148.88674802 - 0.00001200 -5957.22964270 -306.50010800 -28.07154561 -44.25804572 - 0.00001400 -21071.08253355 -678.79838871 -27.00311927 120.09671342 - 0.00001600 -30206.93805045 129.24578885 -25.77749754 210.63856614 - 0.00001800 -30292.41328536 1433.88087902 -24.40797512 147.07777675 - 0.00002000 -21089.95150080 1769.49504443 -22.91494801 -14.98005248 - 0.00002200 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