#!/bin/sh
OMP_NUM_THREADS=1 NSCM=1 $AMSBIN/ams <<EOF
Log
  Info ReactionBoost
End

MolecularDynamics
  InitialVelocities
    Temperature 300
    Type Random
  End
  NSteps 3020
  ReactionBoost
    BondBreakingRestraints
      Erf
        ForceConstant 0.1
        MaxForce 0.1
      End
      Type Erf
    End
    BondMakingRestraints
      Erf
        ForceConstant 0.1
        MaxForce 0.4
      End
      Type Erf
    End
    BondedRestraints
      Harmonic
        ForceConstant 0.002
      End
      Type Harmonic
    End
    Change LogForce
    InitialFraction 0.1
    NSteps 1000
    NonBondedRestraints
      Exponential
        Epsilon 0.0002
      End
      Type Exponential
    End
    TargetSystem state2
    TargetSystem state3
    TargetSystem state4
    Type Pair
  End
  Thermostat
    Tau 5.0
    Temperature 300
    Type NHC
  End
  TimeStep 0.5
  Trajectory
    SamplingFreq 10
  End
End

Task MolecularDynamics

system
  Atoms
              C      -0.3866638100      -0.1076452500       1.0345830100 
              C      -0.2446060700      -0.1010078900      -0.2934351600 
              C      -0.0840948000      -1.3659573900      -1.0823076600 
              H      -0.2408589800       0.8481350600      -0.8208143500 
              H      -0.4900796200       0.8293805900       1.5719436300 
              H      -0.3943623700      -1.0371505700       1.5953480000 
              H      -0.1748321800      -2.2683894500      -0.4404143500 
              H       0.9141536300      -1.3707479900      -1.5676347900 
              H      -0.8674361200      -1.4081943000      -1.8669783500 
              O       2.6327280900       1.3851098000       0.7203751800 
              H       2.4406332900       1.3323564400      -0.2498480400 
              H       3.5423691000       1.0048094700       0.8149489700 
  End
  Charge 0
End
system state2
  Atoms
              C      -0.0415531500      -0.0517136600       0.9623448300 
              C      -0.3242632600      -0.1515334100      -0.4739092200 
              C       0.0743117600      -1.4397631400      -1.1325541200 
              H      -1.3717221500       0.0471692400      -0.6894282100 
              H      -0.8518046200       0.4563194100       1.4821399400 
              H      -0.1806531500      -1.0030682500       1.4744448900 
              H      -0.5301278100      -2.2791659400      -0.7278339500 
              H       1.1514904800      -1.6447702500      -0.9524560700 
              H      -0.0964137800      -1.3713725900      -2.2279393600 
              O       1.1722535700       0.5328417200       1.2209787800 
              H       0.2339972500       0.6652164600      -0.9166451400 
              H       1.3259957900       0.4524933300       2.2030298700 
  End
  Charge 0
End
system state3
  Atoms
              C      -0.3866638100      -0.1076452500       1.0345830100 
              C      -0.2446060700      -0.1010078900      -0.2934351600 
              C      -0.0840948000      -1.3659573900      -1.0823076600 
              H      -0.2408589800       0.8481350600      -0.8208143500 
              H      -0.4900796200       0.8293805900       1.5719436300 
              H      -0.3943623700      -1.0371505700       1.5953480000 
              H      -0.1748321800      -2.2683894500      -0.4404143500 
              H       0.9141536300      -1.3707479900      -1.5676347900 
              H      -0.8674361200      -1.4081943000      -1.8669783500 
              O       2.6327280900       1.3851098000       0.7203751800 
              H       2.4406332900       1.3323564400      -0.2498480400 
              H       3.5423691000       1.0048094700       0.8149489700 
  End
  Charge 0
End
system state4
  Atoms
              C      -0.5079164000      -0.2036572100       1.1257576100 
              C      -0.0096177000      -0.0014335800      -0.2813684500 
              C       0.0216677900      -1.2945342300      -1.0567767400 
              H      -0.7848000300       0.5932569400      -0.7588384200 
              H      -0.6035791500       0.7783251400       1.6358881300 
              H      -1.5038237400      -0.6973815600       1.1233446700 
              H       0.7401597500      -2.0051212100      -0.5938380100 
              H       0.3385899600      -1.0987680600      -2.1030113900 
              H      -0.9854896900      -1.7648816700      -1.0755914500 
              O       1.1708670200       0.7084332300      -0.3437149600 
              H       0.2059173600      -0.8335328800       1.6986116400 
              H       1.8798557600       0.1311147400       0.0444605000 
  End
  Charge 0
End

Engine ReaxFF
  ForceField CHO.ff
  TaperBO Yes
EndEngine

EOF
echo termination status: $?