Mercurial > repos > chemteam > packmol

view test-data/packmol_parameteroutfile_1.txt @ 2:539fb45630e6 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
author chemteam
date Mon, 07 Oct 2019 12:46:54 -0400
parents 0b8a0ce446f5
children
line wrap: on
line source

# 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