modified on 18 February 2011 at 15:43 ••• 3,615 views

QMMM Solvent Dynamics Example

From NWChem

Jump to: navigation, search

Example input file for QM/MM classical solvent dynamics. QM region is fixed and represented by ESP point charges. Prior to dynamics the wavefunction is generated by running total energy calculation. Constant temperature ensemble is used (see isotherm directive in the md block). Note that the wtr_dyn.rst will be overwritten with new coordinates/velocities at the end of the calculation.

  start wtr

  permanent_dir ./perm
  scratch_dir ./data

  md
  system wtr_dyn
  data 100
  isotherm
  print step 1 stat 10
  end

  basis
  * library "6-31G"
  end

  dft
  xc b3lyp
  end

  qmmm
  region solvent
  density espfit
  end

  task qmmm dft energy
  task qmmm dft dynamics