# QMMM Solvent Dynamics Example

### From NWChem

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