###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### The Tinker Multipole Editing Utility Can : (1) Multipole Parameters from GDMA Output (2) Alter Local Coordinate Frame Definitions (3) Removal of Intramolecular Polarization Enter the Number of the Desired Choice : Enter GDMA Output File Name : Global Frame Cartesian Multipole Moments : Site: 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 Site: 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 Site: 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 Site: 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 Site: 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 Site: 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 Either the AMOEBA or HIPPO Polarization Model [A] : 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 Values : 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 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