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

Changeset 7:8d4c8a79eadd (2019-12-01)
Previous changeset 6:6b79ed3d924d (2019-11-20) Next changeset 8:91fc33483094 (2019-12-18)
Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 43df863472247b5da304627b6b863c47ab7d02fa"
modified:
macros.xml
minim.xml
b
diff -r 6b79ed3d924d -r 8d4c8a79eadd macros.xml
--- a/macros.xml Wed Nov 20 11:11:05 2019 -0500
+++ b/macros.xml Sun Dec 01 09:15:42 2019 -0500
b
@@ -55,9 +55,6 @@
 
         </conditional>
 
-        <param name="capture_log" type="boolean" value="false" label="Generate detailed log" help="Generate detailed log information that can be summarized with ParseLog."/>
-
-
     </xml>
 
     <xml name="log">
b
diff -r 6b79ed3d924d -r 8d4c8a79eadd minim.xml
--- a/minim.xml Wed Nov 20 11:11:05 2019 -0500
+++ b/minim.xml Sun Dec 01 09:15:42 2019 -0500
b
@@ -18,7 +18,7 @@
         ln -s '$top_input' ./top_input.top &&
   
         gmx grompp -f ./minim.mdp -c ./solv_ions.gro -r ./solv_ions.gro -p ./top_input.top -o em.tpr &>> verbose.txt &&
-        gmx mdrun -deffnm em &>> verbose.txt
+        gmx mdrun -nt "\${GALAXY_SLOTS:-4}" -deffnm em &>> verbose.txt
         
     ]]></command>
         <configfiles>