diff alchemical_run/test-data/morph.gro @ 0:19d1d4c30402 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit b73986b131478d51e119de635fea5bd752c23b99"
author chemteam
date Mon, 11 Nov 2019 13:20:39 -0500
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_run/test-data/morph.gro	Mon Nov 11 13:20:39 2019 -0500
@@ -0,0 +1,6484 @@
+GROningen MAchine for Chemical Simulation
+ 6481
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+  673WAT     H2 2014   1.375   2.139   1.173
+  674WAT      O 2015   1.001   1.896   1.154
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+ 1918WAT     H2 5749   2.129   3.263   4.098
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+ 1919WAT     H2 5752   1.968   2.284   3.701
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+ 1920WAT     H1 5754   2.946   3.186   3.845
+ 1920WAT     H2 5755   3.079   3.212   3.936
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+ 1921WAT     H1 5757   2.675   3.251   3.828
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+ 1922WAT     H2 5761   3.026   2.790   3.792
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+ 1923WAT     H1 5763   3.249   1.873   3.808
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+ 1924WAT     H1 5766   2.000   2.928   4.015
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+ 1925WAT     H1 5769   2.122   3.982   1.088
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+ 1926WAT      O 5771   1.881   4.092   0.647
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+ 1927WAT     H1 5775   2.382   4.060   1.508
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+ 1929WAT     H2 5782   2.571   3.736   0.508
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+ 1930WAT     H2 5785   3.205   4.015   1.000
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+ 2008WAT     H1 6018   3.661   0.411   0.686
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+ 2009WAT     H1 6021   3.981   1.404   1.008
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+ 2018WAT      O 6047   3.802   0.556   1.386
+ 2018WAT     H1 6048   3.894   0.555   1.345
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