Mercurial > repos > chemteam > packmol
diff test-data/packmol_parameteroutfile_2.txt @ 0:0b8a0ce446f5 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
| author | chemteam |
|---|---|
| date | Mon, 08 Oct 2018 05:31:29 -0400 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/packmol_parameteroutfile_2.txt Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,26 @@ +# Template for packmol in Galaxy +# + +tolerance 2.0 +nloop 20 +maxit 20 +seed -1 +filetype pdb +output /tmp/tmpgg9o1466/files/000/dataset_5.dat + +structure /tmp/tmpgg9o1466/files/000/dataset_1.dat +# Galaxy datasetname - water.pdb + number 1000 + radius 1.0 + resnumbers 0 + inside box 0.0 0.0 0.0 40.0 40.0 40.0 +end structure + +structure /tmp/tmpgg9o1466/files/000/dataset_4.dat +# Galaxy datasetname - urea.pdb + number 400 + radius 1.0 + resnumbers 0 + inside box 0.0 0.0 0.0 40.0 40.0 40.0 +end structure +