Mercurial > repos > chemteam > gmx_em
diff minim.xml @ 15:59c662ca4211 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit bf18581ac3de6b65bdc0a988e6f844cea6e77975"
author | chemteam |
---|---|
date | Wed, 27 Oct 2021 07:59:52 +0000 |
parents | d532b7e5f64b |
children | aeec3c2719da |
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--- a/minim.xml Wed Sep 29 07:43:54 2021 +0000 +++ b/minim.xml Wed Oct 27 07:59:52 2021 +0000 @@ -2,7 +2,7 @@ <description>of the system prior to equilibration and production MD</description> <macros> <import>macros.xml</import> - <token name="@GALAXY_VERSION@">0</token> + <token name="@GALAXY_VERSION@">1</token> </macros> <expand macro="requirements" /> @@ -18,7 +18,7 @@ ln -s '$gro_input' ./solv_ions.gro && ln -s '$top_input' ./top_input.top && - gmx grompp -f ./minim.mdp -c ./solv_ions.gro -r ./solv_ions.gro -p ./top_input.top -o em.tpr &>> verbose.txt && + gmx grompp -f ./minim.mdp -c ./solv_ions.gro -r ./solv_ions.gro -p ./top_input.top -o em.tpr @MAXWARN_CMD@ &>> verbose.txt && gmx mdrun -nt "\${GALAXY_SLOTS:-4}" -deffnm em &>> verbose.txt ]]></command> @@ -82,6 +82,7 @@ <param argument="seed" type="integer" label="Random seed" value="1" min="-1" help="Select a random seed for initial velocity generation. Set to -1 to generate a seed." /> </when> </conditional> + <expand macro="maxwarn" /> <expand macro="log" /> </inputs> <outputs>