#CPQA DEPENDS water_charge_no_array_pme.inp
#CPQA TEST COMPARE-SCALAR water_charge_no_array_pme "POTENTIAL ENERGY" 3

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      parm_file_name ../sample_pot/water.pot
      parmtype CHM
      &CHARGES
        -0.8476
         0.4238
         0.4238
      &END CHARGES
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE pme
        ALPHA .44
        NS_MAX 25
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 5. 5. 5.
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../sample_pdb/water_1.pdb
      COORDINATE pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT water_charge_no_array_pme
  RUN_TYPE md
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 100
    TIMESTEP 2.5
    TEMPERATURE 298
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD 1
      &END
    &END
  &END
&END MOTION
