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comparison minim.xml @ 7:759bfb8fef0d 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 14:06:01 +0000
parents 0d855119e896
children 5de8b11fe8df
comparison
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6:0d855119e896 7:759bfb8fef0d
16 16
17 ln -s '$gro_input' ./solv_ions.gro && 17 ln -s '$gro_input' ./solv_ions.gro &&
18 ln -s '$top_input' ./top_input.top && 18 ln -s '$top_input' ./top_input.top &&
19 19
20 gmx grompp -f ./minim.mdp -c ./solv_ions.gro -r ./solv_ions.gro -p ./top_input.top -o em.tpr &>> verbose.txt && 20 gmx grompp -f ./minim.mdp -c ./solv_ions.gro -r ./solv_ions.gro -p ./top_input.top -o em.tpr &>> verbose.txt &&
21 gmx mdrun -deffnm em &>> verbose.txt 21 gmx mdrun -nt "\${GALAXY_SLOTS:-4}" -deffnm em &>> verbose.txt
22 22
23 ]]></command> 23 ]]></command>
24 <configfiles> 24 <configfiles>
25 <!-- .mdp files for the gromacs simulation --> 25 <!-- .mdp files for the gromacs simulation -->
26 <configfile name="minim"> 26 <configfile name="minim">