###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O O Water (TIP3P) 8 15.999 2 2 2 H H Water (TIP3P) 1 1.008 1 Electrostatic Potential Grid Points : 4357 Electrostatic Parameter Restraint Value : 1.0000 Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O O Water (TIP3P) 8 15.999 2 2 2 H H Water (TIP3P) 1 1.008 1 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 -0.8340 2 0.4170 Average Electrostatic Potential over Atoms : (Kcal/mole per unit charge) Structure Atom Points Potential Target RMS Diff 1 1 1887 -10.6634 -9.1967 3.2803 1 2 1237 8.0902 7.0521 2.5469 1 3 1233 8.1017 7.0503 2.5898 Electrostatic Potential over all Grid Points : Average Potential Value for Model : -0.0287 Average Potential Magnitude for Model : 9.7741 Average Potential Value for Target : 0.0143 Average Potential Magnitude for Target : 8.1777 Average Signed Potential Difference : -0.0430 Average Unsigned Potential Difference : 2.3092 Root Mean Square Potential Difference : 2.8983 Potential Fitting of Electrostatic Parameters : Parameter Atom Type/Class Category Value Fixed 1 1 Type Charge -0.83400 2 2 Type Charge 0.41700 Levenberg-Marquardt Nonlinear Least Squares : LS Iter F Value Total G Active G N Active F Calls 0 18299.3953 56299.3557 56299.3557 2 3 1 11686.9544 31131.8591 31131.8591 2 6 2 8020.9430 0.0000 0.0000 2 9 SQUARE -- Normal Termination of Least Squares Potential Fitting of Electrostatic Parameters : Parameter Atom Type/Class Category Value Fixed 1 1 Type Charge -0.68166 2 2 Type Charge 0.34083 Average Electrostatic Potential over Atoms : (Kcal/mole per unit charge) Structure Atom Points Potential Target RMS Diff 1 1 1887 -8.7156 -9.1967 2.0368 1 2 1237 6.6124 7.0521 1.7677 1 3 1233 6.6218 7.0503 1.8107 Electrostatic Potential over all Grid Points : Average Potential Value for Model : -0.0234 Average Potential Magnitude for Model : 7.9888 Average Potential Value for Target : 0.0143 Average Potential Magnitude for Target : 8.1777 Average Signed Potential Difference : -0.0377 Average Unsigned Potential Difference : 1.4265 Root Mean Square Potential Difference : 1.9004 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Electrostatic Potential Grid Points : 4357 Electrostatic Parameter Restraint Value : 1.0000 Average Electrostatic Potential over Atoms : (Kcal/mole per unit charge) Structure Atom Points Potential Target RMS Diff 1 1 1887 -9.1098 -9.1967 0.5955 1 2 1237 6.7817 7.0521 0.4771 1 3 1233 6.7773 7.0503 0.4862 Electrostatic Potential over all Grid Points : Average Potential Value for Model : -0.1021 Average Potential Magnitude for Model : 8.0334 Average Potential Value for Target : 0.0143 Average Potential Magnitude for Target : 8.1777 Average Signed Potential Difference : -0.1164 Average Unsigned Potential Difference : 0.3799 Root Mean Square Potential Difference : 0.5340 Potential Fitting of Electrostatic Parameters : Parameter Atom Type/Class Category Value Fixed -- 1 Type Monopole -0.51966 X -- 1 Type X-Dipole 0.00000 X -- 1 Type Y-Dipole 0.00000 X 1 1 Type Z-Dipole 0.14279 2 1 Type XX-Quad 0.37928 -- 1 Type XY-Quad 0.00000 X -- 1 Type XZ-Quad 0.00000 X 3 1 Type YY-Quad -0.41809 -- 1 Type YZ-Quad 0.00000 X -- 1 Type ZZ-Quad 0.03881 -- 2 Type Monopole 0.25983 X 4 2 Type X-Dipole -0.03859 -- 2 Type Y-Dipole 0.00000 X 5 2 Type Z-Dipole -0.05818 6 2 Type XX-Quad -0.03673 -- 2 Type XY-Quad 0.00000 X 7 2 Type XZ-Quad -0.00203 8 2 Type YY-Quad -0.10739 -- 2 Type YZ-Quad 0.00000 X -- 2 Type ZZ-Quad 0.14412 Levenberg-Marquardt Nonlinear Least Squares : LS Iter F Value Total G Active G N Active F Calls 0 621.1492 573.4085 573.4085 8 9 1 252.4563 175.9285 175.9285 8 18 2 208.5089 32.6576 32.6576 8 27 3 186.9054 0.0000 0.0000 8 36 SQUARE -- Normal Termination of Least Squares Potential Fitting of Electrostatic Parameters : Parameter Atom Type/Class Category Value Fixed -- 1 Type Monopole -0.51966 X -- 1 Type X-Dipole 0.00000 X -- 1 Type Y-Dipole 0.00000 X 1 1 Type Z-Dipole 0.12661 2 1 Type XX-Quad 0.38889 -- 1 Type XY-Quad 0.00000 X -- 1 Type XZ-Quad 0.00000 X 3 1 Type YY-Quad -0.51567 -- 1 Type YZ-Quad 0.00000 X -- 1 Type ZZ-Quad 0.12678 -- 2 Type Monopole 0.25983 X 4 2 Type X-Dipole -0.06237 -- 2 Type Y-Dipole 0.00000 X 5 2 Type Z-Dipole -0.10118 6 2 Type XX-Quad 0.03684 -- 2 Type XY-Quad 0.00000 X 7 2 Type XZ-Quad -0.02350 8 2 Type YY-Quad -0.06474 -- 2 Type YZ-Quad 0.00000 X -- 2 Type ZZ-Quad 0.02790 Average Electrostatic Potential over Atoms : (Kcal/mole per unit charge) Structure Atom Points Potential Target RMS Diff 1 1 1887 -9.2854 -9.1967 0.2911 1 2 1237 6.9127 7.0521 0.2489 1 3 1233 6.9055 7.0503 0.2619 Electrostatic Potential over all Grid Points : Average Potential Value for Model : -0.1047 Average Potential Magnitude for Model : 8.1467 Average Potential Value for Target : 0.0143 Average Potential Magnitude for Target : 8.1777 Average Signed Potential Difference : -0.1190 Average Unsigned Potential Difference : 0.1618 Root Mean Square Potential Difference : 0.2715 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Electrostatic Potential Grid Points : 4357 Electrostatic Parameter Restraint Value : 1.0000 Average Electrostatic Potential over Atoms : (Kcal/mole per unit charge) Structure Atom Points Potential Target RMS Diff 1 1 1887 -9.0907 -9.1967 0.1523 1 2 1237 6.9653 7.0521 0.3104 1 3 1233 6.9633 7.0503 0.3096 Electrostatic Potential over all Grid Points : Average Potential Value for Model : 0.0109 Average Potential Magnitude for Model : 8.0903 Average Potential Value for Target : 0.0143 Average Potential Magnitude for Target : 8.1777 Average Signed Potential Difference : -0.0034 Average Unsigned Potential Difference : 0.1738 Root Mean Square Potential Difference : 0.2540 Potential Fitting of Electrostatic Parameters : Parameter Atom Type/Class Category Value Fixed -- 1 Type Monopole -0.37484 X -- 1 Type X-Dipole 0.00000 X -- 1 Type Y-Dipole 0.00000 X 1 1 Type Z-Dipole 0.05412 2 1 Type XX-Quad 0.68026 -- 1 Type XY-Quad 0.00000 X -- 1 Type XZ-Quad 0.00000 X 3 1 Type YY-Quad -0.61112 -- 1 Type YZ-Quad 0.00000 X -- 1 Type ZZ-Quad -0.06914 -- 2 Type Monopole 0.18742 X 4 2 Type X-Dipole 0.00811 -- 2 Type Y-Dipole 0.00000 X 5 2 Type Z-Dipole -0.20012 6 2 Type XX-Quad 0.06694 -- 2 Type XY-Quad 0.00000 X 7 2 Type XZ-Quad 0.00734 8 2 Type YY-Quad 0.04381 -- 2 Type YZ-Quad 0.00000 X -- 2 Type ZZ-Quad -0.11075 9 1 Class ChgPen 4.28982 10 2 Class ChgPen 5.21764 Levenberg-Marquardt Nonlinear Least Squares : LS Iter F Value Total G Active G N Active F Calls 0 140.5753 725.3294 725.3294 10 11 1 138.9760 817.2147 817.2147 10 22 2 48.4783 360.0965 360.0965 10 33 3 12.2416 101.8414 101.8414 10 44 4 7.8589 12.7785 12.7785 10 55 5 7.7690 0.4958 0.4958 10 66 6 7.7688 0.0063 0.0063 10 77 7 7.7688 0.0002 0.0002 10 88 SQUARE -- Normal Termination of Least Squares Potential Fitting of Electrostatic Parameters : Parameter Atom Type/Class Category Value Fixed -- 1 Type Monopole -0.37484 X -- 1 Type X-Dipole 0.00000 X -- 1 Type Y-Dipole 0.00000 X 1 1 Type Z-Dipole 0.06133 2 1 Type XX-Quad 0.67670 -- 1 Type XY-Quad 0.00000 X -- 1 Type XZ-Quad 0.00000 X 3 1 Type YY-Quad -0.59388 -- 1 Type YZ-Quad 0.00000 X -- 1 Type ZZ-Quad -0.08282 -- 2 Type Monopole 0.18742 X 4 2 Type X-Dipole 0.00596 -- 2 Type Y-Dipole 0.00000 X 5 2 Type Z-Dipole -0.19931 6 2 Type XX-Quad 0.03922 -- 2 Type XY-Quad 0.00000 X 7 2 Type XZ-Quad 0.02825 8 2 Type YY-Quad 0.01353 -- 2 Type YZ-Quad 0.00000 X -- 2 Type ZZ-Quad -0.05275 9 1 Class ChgPen 4.38658 10 2 Class ChgPen 4.39985 Average Electrostatic Potential over Atoms : (Kcal/mole per unit charge) Structure Atom Points Potential Target RMS Diff 1 1 1887 -9.2060 -9.1967 0.0586 1 2 1237 7.0434 7.0521 0.0386 1 3 1233 7.0415 7.0503 0.0398 Electrostatic Potential over all Grid Points : Average Potential Value for Model : 0.0053 Average Potential Magnitude for Model : 8.1787 Average Potential Value for Target : 0.0143 Average Potential Magnitude for Target : 8.1777 Average Signed Potential Difference : -0.0090 Average Unsigned Potential Difference : 0.0343 Root Mean Square Potential Difference : 0.0486