Mercurial > repos > chemteam > packmol

diff test-data/packmol_parameteroutfile_1.txt @ 0:0b8a0ce446f5 draft

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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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/packmol_parameteroutfile_1.txt	Mon Oct 08 05:31:29 2018 -0400
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+# Template for packmol in Galaxy
+#  
+
+tolerance 2.0
+nloop  20 
+maxit  20 
+seed  101 
+filetype pdb 
+output /tmp/tmprvsgniri/files/000/dataset_2.dat
+
+structure /tmp/tmprvsgniri/files/000/dataset_1.dat
+# Galaxy datasetname - water.pdb
+  number 100
+  radius 1.0
+  resnumbers 0 
+  inside cube 0.0 0.0 0.0 40.0
+end structure
+