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more small changes in POLEDIT; add new DiMeAmine example
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3 files changed

+13
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example/dimeamine.key

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parameters ../params/oplsaa08

example/dimeamine.xyz

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10 Dimethylamine
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1 CT 1.191344 0.262735 0.015719 734 2 3 4 5
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2 HC 1.233849 0.775917 0.977766 741 1
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3 HC 1.219353 1.011866 -0.777288 741 1
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4 HC 2.086317 -0.353936 -0.077378 741 1
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5 NT -0.000000 -0.565194 -0.090123 731 1 6 7
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6 H -0.000000 -1.275194 0.631521 740 5
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7 CT -1.191344 0.262735 0.015719 734 5 8 9 10
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8 HC -1.233849 0.775918 0.977766 741 7
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9 HC -1.219353 1.011866 -0.777289 741 7
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10 HC -2.086316 -0.353936 -0.077377 741 7

source/poledit.f

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@@ -44,7 +44,7 @@ program poledit
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20 format (/,' The Tinker Multipole Editing Utility Can :',
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& //,4x,'(1) Use Multipoles from Stone GDMA Output',
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& /,4x,'(2) Use Multipoles from Multiwfn MBIS Output',
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& /,4x,'(3) Create Output with Zero Multipole Values',
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& /,4x,'(3) Perform Setup Without Multipole Values',
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& /,4x,'(4) Alter Local Coordinate Frame Definitions',
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& /,4x,'(5) Remove the Intramolecular Polarization')
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do while (mode.lt.1 .or. mode.gt.nmode)

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