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

Changeset 11:807aa4c9293d (2020-11-23)
Previous changeset 10:f197e34c33a9 (2020-10-20) Next changeset 12:73008ef1f487 (2021-08-19)
Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit ab7232ec03a3361f808f5a0be0828e0f7fbd376d"
modified:
macros.xml
sim.xml
b
diff -r f197e34c33a9 -r 807aa4c9293d macros.xml
--- a/macros.xml Tue Oct 20 10:39:26 2020 +0000
+++ b/macros.xml Mon Nov 23 10:48:28 2020 +0000
b
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">2020.2</token>
+    <token name="@TOOL_VERSION@">2020.4</token>
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="@TOOL_VERSION@">gromacs</requirement>
b
diff -r f197e34c33a9 -r 807aa4c9293d sim.xml
--- a/sim.xml Tue Oct 20 10:39:26 2020 +0000
+++ b/sim.xml Mon Nov 23 10:48:28 2020 +0000
b
@@ -43,15 +43,15 @@
             -p ./top_input.top 
             -o outp.tpr &>> verbose.txt &&
 
-
-        gmx mdrun
-            -nt "\${GALAXY_SLOTS:-4}"
-            ## GPU
-            #if "\${GROMACS_GPU:-0}" == 1:
+        #if "\${GPU_AVAILABLE:-0}" == 1:
+            gmx_gpu mdrun
                 -ntmpi 1
                 -nb gpu
                 -pme gpu
-            #end if
+        #else:
+            gmx mdrun
+        #end if
+            -nt "\${GALAXY_SLOTS:-4}"
             -deffnm outp &>> verbose.txt
 
         #if $outps.str == 'pdb' or $outps.str == 'both'