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comparison sim.xml @ 3:4dba9a5b74fc draft

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"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
comparison
equal deleted inserted replaced
2:5642f48f5698 3:4dba9a5b74fc
42 #end if 42 #end if
43 -p ./top_input.top 43 -p ./top_input.top
44 -o outp.tpr &>> verbose.txt && 44 -o outp.tpr &>> verbose.txt &&
45 45
46 46
47 gmx mdrun -deffnm outp &>> verbose.txt 47 gmx mdrun -nt "\${GALAXY_SLOTS:-4}" -deffnm outp &>> verbose.txt
48 48
49 #if $outps.str == 'pdb' or $outps.str == 'both' 49 #if $outps.str == 'pdb' or $outps.str == 'both'
50 && gmx editconf -f outp.gro -o outp.pdb &>> verbose.txt 50 && gmx editconf -f outp.gro -o outp.pdb &>> verbose.txt
51 #end if 51 #end if
52 52