#! /bin/sh
$AMSBIN/ams << eor
Task GeometryOptimization
Properties
BondOrders Yes
Charges Yes
DipoleMoment Yes
NormalModes Yes
End
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
End
BondOrders
1 2 1.0
1 3 1.0
End
End
Engine ForceField
Type Amber95
ForceFieldFile $AMSRESOURCES/ForceFields/amber95.ff
EndEngine
eor
echo "MM Charges:"
$AMSBIN/amsreport ams.results/forcefield.rkf -r "AMSResults%Charges"