&FORCE_EVAL
  METHOD FIST
   &MM
     &PRINT
       &FF_INFO
       &END
     &END
     &FORCEFIELD
       PARM_FILE_NAME ../sample_pot/acn.pot
       PARMTYPE CHM
      &SPLINE
        EMAX_SPLINE 1000
      &END
      &CHARGE
        ATOM YC
CHARGE 0.48            
      &END CHARGE
      &CHARGE
        ATOM I1
CHARGE -1.0
      &END CHARGE
      &CHARGE
        ATOM CT
CHARGE -0.48      
      &END CHARGE
      &CHARGE
        ATOM YN
CHARGE -0.531        
      &END CHARGE
      &CHARGE
        ATOM HC
CHARGE 0.177      
      &END CHARGE
      &CHARGE
        ATOM TI
CHARGE 2.0824117312
      &END CHARGE
      &CHARGE
        ATOM O
CHARGE -1.04121
      &END CHARGE
      &BOND
        ATOMS HC CT
        KIND QUARTIC
     K  0.3296890432 -0.5218235500 0.4290887413
     R0  2.0715
      &END BOND
       &NONBONDED
         &LENNARD-JONES
           atoms HC O
     EPSILON  3.0923
     SIGMA  2.9048921595
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms HC TI
     EPSILON  1.03869
     SIGMA  2.6129375740
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms YC O
     EPSILON  1.20623
     SIGMA  4.4230034810
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms YC TI
     EPSILON  2.97184
     SIGMA  2.6734175168
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms YN O
     EPSILON  1.47088
     SIGMA  4.3028848872
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms YN TI
     EPSILON  0.352899
     SIGMA  4.1319025644
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms CT O
     EPSILON  2.93582
     SIGMA  1.6818063234
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms CT TI
     EPSILON  3.65529
     SIGMA  4.1347358579
           RCUT 15.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms I1 O
     EPSILON  0.0000000
     SIGMA  3.000000000000
           RCUT 1.00
         &END LENNARD-JONES
         &LENNARD-JONES
           atoms I1 TI
     EPSILON  0.0000000
     SIGMA  3.000000000000
           RCUT 1.00
         &END LENNARD-JONES
        &WILLIAMS
          atoms Ti O
       A  196786806.1720000034
       B  5.154639175257731959
       C  146103.0407276
        RCUT 10.0
        &END WILLIAMS
        &WILLIAMS
          atoms O O
       A  137236296.486
       B  4.273504273504273504
       C  350688.130326
        RCUT 10.0
        &END WILLIAMS
        &WILLIAMS
          atoms Ti Ti
       A  361134323.34
       B  6.493506493506493506
       C  60923.637672
        RCUT 10.0
        &END WILLIAMS
        &END NONBONDED
     &END FORCEFIELD
     &POISSON
       &EWALD
         EWALD_TYPE spme
         ALPHA .35
         GMAX 24 24 40
       &END EWALD
     &END POISSON
   &END MM
  &SUBSYS
    &TOPOLOGY
       CONNECTIVITY GENERATE
       ! check the charges of Ti
       &DUMP_PSF
       &END
       ! CONNECTIVITY PSF
       ! CONN_FILE topology.psf
    &END 
    &CELL
    ABC 22.692   20.4539964  40.16
    &END CELL
     &COORD
Ti 0. 0. -7.583 1
O -8.036432E-8 1.8385214 -6.85123 4
YC -11.04517 -10.02431 6.408567 ACN
CT -10.00833 -9.098343 7.020560 ACN
YN -11.96169 -10.54267 5.954522 ACN
HC -9.136765 -9.758293 7.252505 ACN
HC -9.790688 -8.318348 6.329801 ACN
HC -10.40202 -8.723755 7.938682 ACN
     &END COORD
    &KIND TI 
       ELEMENT Ti
    &END KIND
    &KIND I1
       ELEMENT I
       MASS 4.0
    &END KIND
    &KIND YC
       ELEMENT C
    &END KIND
    &KIND YN
       ELEMENT N
    &END KIND
    &KIND HC
       ELEMENT H
    &END KIND
    &KIND CT
       ELEMENT C
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT interface-2
  RUN_TYPE MD
  WALLTIME 17000000
  PRINT_LEVEL SILENT
&END GLOBAL
&MOTION
   &MD
    ENSEMBLE NVT
    STEPS 1
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 2000
        MTS 2
      &END NOSE
    &END
    &PRINT
      &ENERGY
      &END
    &END
   &END MD
   &PRINT
    &RESTART_HISTORY OFF
    &END
    &RESTART
      &EACH
        MD 1000
      &END
    &END RESTART
     &FORCES OFF
     &END
     &TRAJECTORY
        &EACH
          MD 200
        &END
     &END
     &VELOCITIES OFF
     &END
   &END
&END MOTION
