#!/bin/sh

export NSCM=1

"$AMSBIN/ams" << eor

Task MolecularDynamics
Properties
    StressTensor Yes
End
MolecularDynamics
    NSteps 850000
    Trajectory
        SamplingFreq 1000
    End
    Checkpoint
        Frequency 50000
    End
    InitialVelocities
        Temperature 300.15
    End
    Thermostat
        Type Berendsen
        Temperature 300.15
        Tau 100
    End
    Deformation
        LengthVelocity 0 0.00002 0
    End
End
System
    Atoms
        C 9.42205892 3.84140113 9.61224142 
        C 10.59798606 4.81484626 9.61224142 
        C 10.60177973 6.21534625 9.61224142 
        C 9.42896109 7.19376907 9.61224142 
        C 9.43360873 8.594297040000001 9.61224142 
        C 10.61304823 9.564932300000001 9.61224142 
        C 10.61781501 10.96545975 9.61224142 
        C 9.445146980000001 11.94406787 9.61224142 
        C 9.44915765 13.34457685 9.61224142 
        C 10.62522855 14.31786857 9.61224142 
        C 10.62386784 15.71846673 9.61224142 
        C 9.44473142 16.68935254 9.61224142 
        C 9.43850061 18.08955775 9.61224142 
        C 10.6092056 0.06984999 9.61224142 
        C 10.60286816 1.47005668 9.61224142 
        C 9.42361938 2.44080946 9.61224142 
        H 8.44399615 1.97289811 9.61224142 
        H 8.44324729 4.31003986 9.61224142 
        H 11.57516857 4.34379399 9.61224142 
        H 11.583644 6.67727512 9.61224142 
        H 8.44812499 6.7289465 9.61224142 
        H 8.455233610000001 9.06379286 9.61224142 
        H 11.59139752 9.09539006 9.61224142 
        H 11.59870622 11.43014128 9.61224142 
        H 8.46321635 11.48228277 9.61224142 
        H 8.472041770000001 13.81576771 9.61224142 
        H 11.60397284 13.84909163 9.61224142 
        H 11.60355628 16.18625908 9.61224142 
        H 8.467082899999999 16.21904445 9.61224142 
        H 8.457077079999999 18.55205922 9.61224142 
        H 11.5906604 -0.3926068 9.61224142 
        H 11.58046957 1.94045951 9.61224142 
    End
    Lattice
        19.0 0.0 0.0
        0.0 19.0 0.0
        0.0 0.0 19.0
    End
    BondOrders
         1 2 1.0
         1 16 2.0
         1 18 1.0
         2 3 2.0
         2 19 1.0
         3 4 1.0
         3 20 1.0
         4 5 2.0
         4 21 1.0
         5 6 1.0
         5 22 1.0
         6 7 2.0
         6 23 1.0
         7 8 1.0
         7 24 1.0
         8 9 2.0
         8 25 1.0
         9 10 1.0
         9 26 1.0
         10 11 2.0
         10 27 1.0
         11 12 1.0
         11 28 1.0
         12 13 2.0
         12 29 1.0
         13 14 1.0 0 1 0
         13 30 1.0
         14 15 2.0
         14 31 1.0
         15 16 1.0
         15 32 1.0
         16 17 1.0
    End
End

Engine ReaxFF
    ForceField CHO.ff
EndEngine
eor