Mercurial > repos > chemteam > biomd_rmsd_clustering
diff test-data/NEQGamma_outp1.txt @ 1:b001ebc8bf58 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
| author | chemteam |
|---|---|
| date | Fri, 11 Sep 2020 21:55:34 +0000 |
| parents | |
| children | b9c46dbe9605 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NEQGamma_outp1.txt Fri Sep 11 21:55:34 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 -0.00028893 -1345.26646099 -0.00000135 -0.00028759 + 0.00000400 -0.00232537 -1454.28761686 -0.00000414 -0.00232122 + 0.00000600 -0.00534240 -264.14035591 -0.00000586 -0.00533654 + 0.00000800 -0.00892032 570.71230720 -0.00000556 -0.00891476 + 0.00001000 -0.01233174 482.67878751 -0.00000450 -0.01232723 + 0.00001200 -0.01484120 -306.50010800 -0.00000433 -0.01483688 + 0.00001400 -0.01592271 -678.79838871 -0.00000531 -0.01591740 + 0.00001600 -0.01540730 129.24578885 -0.00000586 -0.01540143 + 0.00001800 -0.01350838 1433.88087902 -0.00000430 -0.01350408 + 0.00002000 -0.01074543 1769.49504443 -0.00000110 -0.01074434 + 0.00002200 -0.00782545 525.42519661 0.00000120 -0.00782665 + 0.00002400 -0.00551646 -1354.79390711 0.00000037 -0.00551683 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