modified on 5 October 2011 at 13:15 ••• 1,409 views

Development:Qmmm example7

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Example of QM/MM optimization

The example below illustrates QM/MM optimization at DFT/B3LYP level of theory for quantum water molecule embedded into 20 angstrom box of classical SPCE/E water molecules.

The restart (wtr_ref.rst) and topology (wtr.top) files are assumed to be generated elsewhere.

  start wtr

  permanent_dir ./perm
  scratch_dir ./data

  md
  system wtr_ref
  end

  basis
  * library "6-31G"
  end

  dft
  xc b3lyp
  end

  qmmm
  region  qm   solvent
  maxiter 10   1000
  ncycles 5
  density espfit
  xyz    foo
  end

  task qmmm dft optimize