#!/bin/sh

# This example demonstrates the use of the Nudged Elastic Band method in AMS for
# finding a transition state of the HCN isomerisation reaction. A shell script
# used to run the example calculation is shown below.


$AMSBIN/ams <<eor

Task NEB

System
    Atoms
        C         0.000000    0.000000    0.000000
        N         1.180000    0.000000    0.000000
        H         2.196000    0.000000    0.000000
    End
End
System final
    Atoms
        C         0.000000    0.000000    0.000000
        N         1.163000    0.000000    0.000000
        H        -1.078000    0.000000    0.000000
    End
End

NEB
    Images 9
    Iterations 100
End

Engine DFTB
    Model DFTB3
    ResourcesDir DFTB.org/3ob-3-1
    DispersionCorrection D3-BJ
EndEngine
eor