modified on 5 October 2011 at 12:16 ••• 910 views

Development:Qmmm pdb generation example

From NWChem

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(Created page with ' # Given topology wtr.top and # restart file wtr_ref.rst # pdb file can be generated start wtr prepare read wtr_ref.rst…')
 
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__NOTITLE__
   # Given topology [[media:wtr.top|wtr.top]] and
   # Given topology [[media:wtr.top|wtr.top]] and
   # restart file [[media:wtr_ref.rst|wtr_ref.rst]]
   # restart file [[media:wtr_ref.rst|wtr_ref.rst]]

Latest revision as of 12:16, 5 October 2011

  # 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