Mercurial > repos > chemteam > gmx_solvate
changeset 10:dc2400b6361d draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3846f6c5a15ba0586afbd5c901229e237a4e4f17"
| author | chemteam |
|---|---|
| date | Fri, 08 May 2020 07:31:18 -0400 |
| parents | 1809414a9454 |
| children | 27ea4e1a3f95 |
| files | macros.xml test-data/md_0_1.tabular |
| diffstat | 2 files changed, 12 insertions(+), 1 deletions(-) [+] |
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--- a/macros.xml Wed Apr 15 14:13:12 2020 -0400 +++ b/macros.xml Fri May 08 07:31:18 2020 -0400 @@ -1,5 +1,5 @@ <macros> - <token name="@VERSION@">2019.1.4</token> + <token name="@VERSION@">2019.1.5</token> <xml name="requirements"> <requirements> <requirement type="package" version="2019.1">gromacs</requirement>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/md_0_1.tabular Fri May 08 07:31:18 2020 -0400 @@ -0,0 +1,11 @@ +0.000000 -593300.312500 -497358.281250 300.761719 +0.100000 -592522.125000 -497450.843750 298.032074 +0.200000 -593496.500000 -497942.718750 299.544647 +0.300000 -593921.062500 -497878.187500 301.077850 +0.400000 -593262.062500 -497926.406250 298.860870 +0.500000 -593674.437500 -498809.312500 297.385773 +0.600000 -594222.062500 -498825.562500 299.051605 +0.700000 -593496.625000 -498020.125000 299.302399 +0.800000 -593813.875000 -498131.031250 299.949219 +0.900000 -594351.437500 -498515.812500 300.428131 +1.000000 -595232.000000 -499672.000000 299.564087