###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### The Tinker Multipole Editing Utility Can : (1) Use Multipoles from Stone GDMA Output (2) Use Multipoles from Multiwfn MBIS Output (3) Perform Setup Without Multipole Values (4) Alter Local Coordinate Frame Definitions (5) Remove the Intramolecular Polarization Enter the Number of the Desired Choice : Enter GDMA Output File Name : Global Frame Cartesian Multipole Moments : Atom: 1 Name: O Atomic Number: 8 Coordinates: -0.746025 0.126258 0.000000 Charge: -0.56831 Dipole: 0.28491 0.00474 0.00000 Quadrupole: 0.59218 -0.04349 -0.19777 0.00000 0.00000 -0.39440 Atom: 2 Name: H Atomic Number: 1 Coordinates: -1.122396 -0.743366 0.000000 Charge: 0.35570 Dipole: -0.04449 -0.07804 0.00000 Quadrupole: 0.00414 0.00408 0.00886 0.00000 0.00000 -0.01300 Atom: 3 Name: C Atomic Number: 6 Coordinates: 0.662021 -0.017866 0.000000 Charge: 0.14921 Dipole: -0.42814 0.03717 0.00000 Quadrupole: 0.85723 -0.12341 -0.47044 0.00000 0.00000 -0.38678 Atom: 4 Name: H Atomic Number: 1 Coordinates: 1.139483 0.986564 0.000000 Charge: 0.05496 Dipole: 0.05530 0.10631 0.00000 Quadrupole: -0.00675 0.00673 0.01830 0.00000 0.00000 -0.01155 Atom: 5 Name: H Atomic Number: 1 Coordinates: 0.989493 -0.573033 0.907011 Charge: 0.00422 Dipole: 0.04277 -0.06066 0.10310 Quadrupole: -0.00489 0.00169 -0.00105 -0.00367 -0.00739 0.00594 Atom: 6 Name: H Atomic Number: 1 Coordinates: 0.989495 -0.573034 -0.907010 Charge: 0.00422 Dipole: 0.04278 -0.06066 -0.10310 Quadrupole: -0.00489 0.00169 -0.00105 0.00367 0.00739 0.00594 Local Frame Definition for Multipole Sites : Atom Name Axis Type Z Axis X Axis Y Axis 1 O Z-then-X 3 2 0 2 H Z-then-X 1 3 0 3 C Z-then-X 1 2 0 4 H Z-then-X 3 1 0 5 H Z-then-X 3 1 0 6 H Z-then-X 3 1 0 Enter Altered Local Frame Definition [=Exit] : Enter Altered Local Frame Definition [=Exit] : Local Frame Definition for Multipole Sites : Atom Name Axis Type Z Axis X Axis Y Axis 1 O Z-then-X 2 3 0 2 H Z-then-X 1 3 0 3 C Z-then-X 1 2 0 4 H Z-then-X 3 1 0 5 H Z-then-X 3 1 0 6 H Z-then-X 3 1 0 Choose the AMOEBA, AMOEBA+ or HIPPO Model ([A], P or H) : Polarizability Parameters for Multipole Sites : Atom Name Polarize Thole 1 O 0.8370 0.3900 2 H 0.4960 0.3900 3 C 1.3340 0.3900 4 H 0.4960 0.3900 5 H 0.4960 0.3900 6 H 0.4960 0.3900 Enter Atom Number, Polarizability & Thole Value : Choose Method for Division into Polarization Groups : (1) Put All Atoms in One Polarization Group (2) Separate into Groups at Rotatable Bonds (3) Manual Entry of Bonds Separating Groups Enter the Number of the Desired Choice [1] : All atoms are placed initially into one polarization group; This can be modified by entering a series of bonded atom pairs that separate the molecule into distinct polarization groups Enter a Bond between Polarization Groups [=Exit] : Enter a Bond between Polarization Groups [=Exit] : Polarization Groups for Multipole Sites : Atom Name Polarization Group Definition 1 O 2 2 H 1 3 C 4 5 6 4 H 3 5 H 3 6 H 3 Electrostatic and Polarization Scale Factors : 1-2 1-3 1-4 1-5 M-Scale: 0.0000 0.0000 0.4000 0.8000 P-Inter: 0.0000 0.0000 1.0000 1.0000 P-Intra: 0.0000 0.0000 0.5000 1.0000 W-Scale: 1.0000 1.0000 1.0000 1.0000 1-1 1-2 1-3 1-4 D-Scale: 0.0000 1.0000 1.0000 1.0000 U-Scale: 1.0000 1.0000 1.0000 1.0000 Use Thole Damping: True Use TholeD Damping: False Charge Penetration: False Set D Equal to P: False Determination of Intergroup Induced Dipoles : Iter RMS Change (Debye) 1 0.0322249995 2 0.0088657713 3 0.0007443310 4 0.0001716415 5 0.0000277247 6 0.0000073676 7 0.0000008535 Local Frame Intergroup Induced Dipole Moments (Debye) : Atom X Y Z Total 1 -0.0483 -0.0000 0.0224 0.0532 2 -0.0787 0.0000 -0.2044 0.2190 3 -0.2174 -0.0000 0.7751 0.8050 4 -0.0097 0.0000 0.0310 0.0325 5 -0.0509 0.0195 0.0395 0.0674 6 -0.0509 -0.0195 0.0395 0.0674 Condense Symmetric Atoms to Equivalent Types [Y] : Equivalent Atoms Assigned the Same Atom Type : Atoms 4 and 5 Set to Equivalent Atom Types Atoms 4 and 6 Set to Equivalent Atom Types Enter Sets of Equivalent or Different Atoms [=Exit] : Atom Type and Local Frame Definition for Each Atom : Atom Type Local Frame Frame Defining Atoms 1 1 Z-then-X 2 3 0 2 2 Z-then-X 1 3 0 3 3 Z-then-X 1 2 0 4 4 Z-then-X 3 1 0 5 4 Z-then-X 3 1 0 6 4 Z-then-X 3 1 0 Remove Multipole Components Zeroed by Symmetry [Y] : Final Atomic Multipole Moments after Regularization : Atom: 1 Name: O Atomic Number: 8 Local Frame: Z-then-X 2 3 0 Charge: -0.56830 Dipole: 0.27859 0.00000 -0.12634 Quadrupole: 0.49925 0.00000 -0.39440 -0.25819 0.00000 -0.10485 Atom: 2 Name: H Atomic Number: 1 Local Frame: Z-then-X 1 3 0 Charge: 0.35570 Dipole: 0.02113 0.00000 -0.00888 Quadrupole: 0.00191 0.00000 -0.01300 0.00107 0.00000 0.01109 Atom: 3 Name: C Atomic Number: 6 Local Frame: Z-then-X 1 2 0 Charge: 0.14921 Dipole: 0.09214 0.00000 0.12474 Quadrupole: -0.48168 0.00000 -0.38678 0.01363 0.00000 0.86846 Atom: 4 Name: H Atomic Number: 1 Local Frame: Z-then-X 3 1 0 Charge: 0.02113 Dipole: 0.00956 0.00000 -0.13894 Quadrupole: -0.00329 0.00000 -0.00769 -0.00689 0.00000 0.01098 Atom: 5 Name: H Atomic Number: 1 Local Frame: Z-then-X 3 1 0 Charge: 0.02113 Dipole: 0.00956 0.00000 -0.13894 Quadrupole: -0.00329 0.00000 -0.00769 -0.00689 0.00000 0.01098 Atom: 6 Name: H Atomic Number: 1 Local Frame: Z-then-X 3 1 0 Charge: 0.02113 Dipole: 0.00956 0.00000 -0.13894 Quadrupole: -0.00329 0.00000 -0.00769 -0.00689 0.00000 0.01098