Mercurial > repos > chemteam > gmx_sim
comparison sim.xml @ 3:83d787befb8b draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 43df863472247b5da304627b6b863c47ab7d02fa"
| author | chemteam |
|---|---|
| date | Sun, 01 Dec 2019 14:05:14 +0000 |
| parents | c22ee25f4092 |
| children | fc287161befc |
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| 2:c22ee25f4092 | 3:83d787befb8b |
|---|---|
| 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 |