Mercurial > repos > chemteam > fastpca
diff test-data/NEQGamma_outp.txt @ 2:6f2029791c94 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
| author | chemteam |
|---|---|
| date | Fri, 11 Sep 2020 21:55:57 +0000 |
| parents | |
| children | 9ca30ad95444 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NEQGamma_outp.txt Fri Sep 11 21:55:57 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 -0.00392321 -309.80490686 -0.00000031 -0.00392290 + 0.00000400 -0.00600385 -1433.31122481 -0.00000205 -0.00600180 + 0.00000600 -0.00840497 -1302.42266399 -0.00000479 -0.00840018 + 0.00000800 -0.01081599 -696.00283593 -0.00000679 -0.01080921 + 0.00001000 -0.01276543 59.67135417 -0.00000742 -0.01275801 + 0.00001200 -0.01395301 200.26534006 -0.00000716 -0.01394585 + 0.00001400 -0.01428272 -211.00314767 -0.00000717 -0.01427554 + 0.00001600 -0.01390386 -299.86397145 -0.00000769 -0.01389617 + 0.00001800 -0.01311337 706.27695160 -0.00000728 -0.01310609 + 0.00002000 -0.01220919 2436.13821354 -0.00000414 -0.01220505 + 0.00002200 -0.01144642 3505.21213240 0.00000181 -0.01144822 + 0.00002400 -0.01105948 2809.74173435 0.00000812 -0.01106760 + 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