Mercurial > repos > chemteam > fastpca
diff test-data/NEQGamma_outp.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_outp.txt Fri Sep 11 21:55:57 2020 +0000 +++ b/test-data/NEQGamma_outp.txt Fri Nov 13 19:37:55 2020 +0000 @@ -1,102 +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 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