modified on 21 February 2011 at 15:58 ••• 913 views

Development:Qmmm pdb generation example

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  # Given topology wtr.top and
  # restart file wtr_ref.rst
  # pdb file can be generated
  start wtr
  prepare
  read wtr_ref.rst
  write wtr_ref.pdb
  end
  task prepare