Mercurial > repos > chemteam > gmx_trj
changeset 1:e9cc595562b8 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit e40a6ea54592a2c6e40e44bbad52985fcdcaddb3"
| author | chemteam |
|---|---|
| date | Thu, 13 Feb 2020 03:51:40 -0500 |
| parents | bb0053c4e4f2 |
| children | b2acdbff8dfb |
| files | trj.xml |
| diffstat | 1 files changed, 6 insertions(+), 6 deletions(-) [+] |
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--- a/trj.xml Tue Jan 21 07:29:43 2020 -0500 +++ b/trj.xml Thu Feb 13 03:51:40 2020 -0500 @@ -44,7 +44,7 @@ -b '$time.b' -dt '$time.dt' -o ./output.${output_format} && - + &>> verbose.txt && mv ./output.${output_format} '$output' ]]></command> @@ -77,13 +77,13 @@ </param> <param name="ur" type="select" label="Unit cell representation" > <option value="rect">rect</option> - <option value="tric" selected="true">tric</option> - <option value="zero">zero</option> + <option value="tric">tric</option> + <option value="compact">compact</option> </param> <param name="boxcenter" type="select" label="Center for PBC and centering treatment" > <option value="rect">rect</option> - <option value="tric">tric</option> - <option value="compact">compact</option> + <option value="tric" selected="true">tric</option> + <option value="zero">zero</option> </param> </when> <when value="trjcat"> @@ -109,7 +109,7 @@ <change_format> <when input="output_format" value="trr" format="trr"/> <when input="output_format" value="xtc" format="xtc"/> - <when input="output_format" value="gro" format="dcd"/> + <when input="output_format" value="gro" format="gro"/> <when input="output_format" value="pdb" format="pdb"/> </change_format> </data>