#! /bin/sh
AMS_JOBNAME=amber95 $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
O 0.0000 0.0000 0.0000 ForceField.Type=OW ForceField.Charge=-0.8340
H -0.5220 0.2660 -0.7570 ForceField.Type=HW ForceField.Charge=0.4170
H -0.5220 0.2660 0.7570 ForceField.Type=HW ForceField.Charge=0.4170
O 0.0000 -3.2000 0.0000 ForceField.Type=OW ForceField.Charge=-0.8340
H 0.0570 -2.2440 0.0000 ForceField.Type=HW ForceField.Charge=0.4170
H 0.9110 -3.4950 0.0000 ForceField.Type=HW ForceField.Charge=0.4170
End
BondOrders
1 2 1.0
1 3 1.0
4 5 1.0
4 6 1.0
End
End
Engine ForceField
Type Amber95
EndEngine
eor
AMS_JOBNAME=tripos5.2 $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
O 0.0000 0.0000 0.0000 ForceField.Type=O.3 ForceField.Charge=-0.8340
H -0.5220 0.2660 -0.7570 ForceField.Type=H ForceField.Charge=0.4170
H -0.5220 0.2660 0.7570 ForceField.Type=H ForceField.Charge=0.4170
O 0.0000 -3.2000 0.0000 ForceField.Type=O.3 ForceField.Charge=-0.8340
H 0.0570 -2.2440 0.0000 ForceField.Type=H ForceField.Charge=0.4170
H 0.9110 -3.4950 0.0000 ForceField.Type=H ForceField.Charge=0.4170
End
BondOrders
1 2 1.0
1 3 1.0
4 5 1.0
4 6 1.0
End
End
Engine ForceField
Type Tripos5.2
EndEngine
eor