Mercurial > repos > chemteam > gmx_sim

diff sim.xml @ 14:525ca7c8065f draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit bf18581ac3de6b65bdc0a988e6f844cea6e77975"
author chemteam
date Wed, 27 Oct 2021 08:02:22 +0000
parents da8753545526
children ea0e6d2f1be7
line wrap: on
line diff
--- a/sim.xml	Wed Sep 29 07:40:59 2021 +0000
+++ b/sim.xml	Wed Oct 27 08:02:22 2021 +0000
@@ -2,7 +2,7 @@
     <description>for system equilibration or data collection</description>
     <macros>
         <import>macros.xml</import>
-        <token name="@GALAXY_VERSION@">1</token>
+        <token name="@GALAXY_VERSION@">2</token>
     </macros>
     <expand macro="requirements" />
     <command detect_errors="exit_code"><![CDATA[
@@ -41,7 +41,7 @@
                 -n ./index.ndx
             #end if
             -p ./top_input.top 
-            -o outp.tpr &>> verbose.txt &&
+            -o outp.tpr @MAXWARN_CMD@ &>> verbose.txt &&
 
         #if "\${GPU_AVAILABLE:-0}" == 1:
             gmx_gpu mdrun
@@ -229,7 +229,8 @@
 
             <expand macro="md_inputs"/>
         </section>
-
+        
+        <expand macro="maxwarn" />
         <expand macro="log" />
 
     </inputs>