Mercurial > repos > chemteam > gmx_solvate
changeset 14:2c8ed1b52bf7 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 773a59c78e148b770d1a8b0dc6ee2546bae87c3e"
| author | chemteam |
|---|---|
| date | Wed, 13 Jan 2021 10:26:35 +0000 |
| parents | ae87e7b2454c |
| children | 97b2c06ae168 |
| files | solvate.xml |
| diffstat | 1 files changed, 2 insertions(+), 2 deletions(-) [+] |
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--- a/solvate.xml Mon Nov 23 10:47:29 2020 +0000 +++ b/solvate.xml Wed Jan 13 10:26:35 2021 +0000 @@ -2,7 +2,7 @@ <description>to structure and topology files</description> <macros> <import>macros.xml</import> - <token name="@GALAXY_VERSION@">0</token> + <token name="@GALAXY_VERSION@">1</token> </macros> <expand macro="requirements" /> @@ -15,7 +15,7 @@ gmx solvate -cp ./gro_input.gro -cs ${water_model}.gro -o solv.gro -p ./top_input.top &>> verbose.txt && gmx grompp -f ./ions.mdp -c solv.gro -p ./top_input.top -o ions.tpr &>> verbose.txt - #if $neutralise and $conc: ## else this step would do nothing + #if $neutralise or $conc: ## else this step would do nothing && echo 'SOL' | gmx genion -s ions.tpr -o solv_ions.gro -p ./top_input.top -pname NA -nname CL $neutralise -conc $conc &>> verbose.txt && mv solv_ions.gro solv.gro