Mercurial > repos > chemteam > biomd_rmsd_clustering
diff test-data/NEQGamma_ofrict.txt @ 2:b9c46dbe9605 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
| author | chemteam |
|---|---|
| date | Fri, 13 Nov 2020 19:38:57 +0000 |
| parents | b001ebc8bf58 |
| children |
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--- a/test-data/NEQGamma_ofrict.txt Fri Sep 11 21:55:34 2020 +0000 +++ b/test-data/NEQGamma_ofrict.txt Fri Nov 13 19:38:57 2020 +0000 @@ -1,102 +1,102 @@ -#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff - 0.00000000 439653.22756622 0.00000000 39.85704130 -164.30975524 - 0.00000200 41861.51118060 -309.80490686 39.90128147 -42.50284457 - 0.00000400 -4760.58383990 -1433.31122481 39.98937507 132.75776205 - 0.00000600 -52063.97568219 -1302.42266399 40.10796653 273.24484877 - 0.00000800 -94137.43307581 -696.00283593 40.26787861 322.90057440 - 0.00001000 -109240.44374298 59.67135417 40.47438205 310.49706801 - 0.00001200 -91296.29474097 200.26534006 40.74119359 300.71687201 - 0.00001400 -42279.73264591 -211.00314767 41.08344474 307.77939795 - 0.00001600 29083.13222726 -299.86397145 41.51045417 289.59363364 - 0.00001800 100957.95082594 706.27695160 42.02391473 213.62523715 - 0.00002000 150492.32652407 2436.13821354 42.62185633 115.80351000 - 0.00002200 163610.52308989 3505.21213240 43.30185229 72.52474633 - 0.00002400 137798.21546909 2809.74173435 44.06395945 119.32042200 - 0.00002600 86552.97296922 993.11451262 44.91354630 219.23877027 - 0.00002800 30065.89230936 -248.07012791 45.85833909 214.16642537 - 0.00003000 -15271.83960767 -195.60392001 46.90428227 107.42336841 - 0.00003200 -41143.37576909 141.25051892 48.05595140 -10.23715919 - 0.00003400 -45603.75654834 -363.71528632 49.31891708 -41.13071129 - 0.00003600 -31933.14574422 -1519.36792976 50.67717643 11.13789839 - 0.00003800 -11580.24564270 -1956.43454302 52.14035913 47.86749694 - 0.00004000 1795.96943076 -865.57527338 53.69638462 -13.42971260 - 0.00004200 -6069.40567724 626.10860652 55.34660090 -151.70147237 - 0.00004400 -36605.44103603 565.05574074 57.08967355 -284.06117371 - 0.00004600 -88409.03954732 -1403.86956218 58.91185508 -352.46208669 - 0.00004800 -119187.64656330 -2830.86397506 60.79652934 -358.13736161 - 0.00005000 -126958.63383213 -2293.53919791 62.72537859 -329.02117947 - 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211.46967661 568.88523153 - 0.00020000 12188.47862387 80.82726004 212.27097983 467.11785325 +#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff +0.00000000 439653.22756622 0.00000000 39.85704130 -164.30975524 +0.00000200 41861.51118060 -309.80490686 39.90128147 -42.50284457 +0.00000400 -4760.58383990 -1433.31122481 39.98937507 132.75776205 +0.00000600 -52063.97568219 -1302.42266399 40.10796653 273.24484877 +0.00000800 -94137.43307581 -696.00283593 40.26787861 322.90057440 +0.00001000 -109240.44374298 59.67135417 40.47438205 310.49706801 +0.00001200 -91296.29474097 200.26534006 40.74119359 300.71687201 +0.00001400 -42279.73264591 -211.00314767 41.08344474 307.77939795 +0.00001600 29083.13222726 -299.86397145 41.51045417 289.59363364 +0.00001800 100957.95082594 706.27695160 42.02391473 213.62523715 +0.00002000 150492.32652407 2436.13821354 42.62185633 115.80351000 +0.00002200 163610.52308989 3505.21213240 43.30185229 72.52474633 +0.00002400 137798.21546909 2809.74173435 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