Mercurial > repos > chemteam > gmx_sim

changeset 3:4dba9a5b74fc draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 43df863472247b5da304627b6b863c47ab7d02fa"
author chemteam
date Sun, 01 Dec 2019 09:14:59 -0500
parents 5642f48f5698
children cdaed42b4223
files macros.xml sim.xml
diffstat 2 files changed, 1 insertions(+), 4 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Wed Nov 20 11:13:22 2019 -0500
+++ b/macros.xml	Sun Dec 01 09:14:59 2019 -0500
@@ -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">
--- a/sim.xml	Wed Nov 20 11:13:22 2019 -0500
+++ b/sim.xml	Sun Dec 01 09:14:59 2019 -0500
@@ -44,7 +44,7 @@
             -o outp.tpr &>> verbose.txt &&
 
 
-        gmx mdrun -deffnm outp &>> verbose.txt
+        gmx mdrun -nt "\${GALAXY_SLOTS:-4}" -deffnm outp &>> verbose.txt
  
         #if $outps.str == 'pdb' or $outps.str == 'both'
             && gmx editconf -f outp.gro -o outp.pdb &>> verbose.txt