Mercurial > repos > chemteam > biomd_neqgamma
diff test-data/NEQGamma_outp2.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_outp2.txt Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,102 @@ +#x force_integral frict_coeff wdiss corrected_force_integral + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000200 -0.00330406 -133.28849699 -0.00000013 -0.00330393 + 0.00000400 -0.00636445 -2381.86180009 -0.00000265 -0.00636180 + 0.00000600 -0.00965354 -2484.15267240 -0.00000751 -0.00964603 + 0.00000800 -0.01252890 -1272.80096612 -0.00001127 -0.01251763 + 0.00001000 -0.01442164 423.68679663 -0.00001212 -0.01440951 + 0.00001200 -0.01503189 831.83995256 -0.00001086 -0.01502103 + 0.00001400 -0.01441631 -230.42745195 -0.00001026 -0.01440604 + 0.00001600 -0.01302548 -952.91141368 -0.00001145 -0.01301403 + 0.00001800 -0.01151471 590.17608290 -0.00001181 -0.01150290 + 0.00002000 -0.01045748 3845.90958964 -0.00000737 -0.01045010 + 0.00002200 -0.01022110 5899.47589006 0.00000237 -0.01022347 + 0.00002400 -0.01098400 4279.46998290 0.00001255 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