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view test-data/packmol_parameteroutfile_2.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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# 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