Repository 'gmx_sim'
hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim

Changeset 8:4b4232c98b6e (2020-05-08)
Previous changeset 7:2e219a2d9327 (2020-04-15) Next changeset 9:a97dcfc23b4b (2020-05-20)
Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3846f6c5a15ba0586afbd5c901229e237a4e4f17"
modified:
macros.xml
added:
test-data/md_0_1.tabular
b
diff -r 2e219a2d9327 -r 4b4232c98b6e macros.xml
--- a/macros.xml Wed Apr 15 14:23:07 2020 -0400
+++ b/macros.xml Fri May 08 07:41:18 2020 -0400
b
@@ -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>
b
diff -r 2e219a2d9327 -r 4b4232c98b6e test-data/md_0_1.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/md_0_1.tabular Fri May 08 07:41:18 2020 -0400
b
@@ -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