modified on 5 October 2011 at 12:16 ••• 941 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