comparison test-data/packmol_parameteroutfile_2.txt @ 0:0b8a0ce446f5 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27

0:0b8a0ce446f5

# 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