###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Overall System Contents : Number of Atoms 648 Number of Molecules 216 Total System Mass 3890.3760 System Density 0.9970 Periodic Boundary Box : a-Axis Length 18.6430 b-Axis Length 18.6430 c-Axis Length 18.6430 Alpha Angle 90.0000 Beta Angle 90.0000 Gamma Angle 90.0000 Cell Volume 6479.5881 Lattice Type ORTHOGONAL Lattice Vectors : a 18.6430 0.0000 0.0000 b 0.0000 18.6430 0.0000 c 0.0000 0.0000 18.6430 Force Field Name : AMOEBA-WATER-2003 VDW Function BUFFERED-14-7 Size Descriptor R-MIN Size Unit Type DIAMETER Size Combining Rule CUBIC-MEAN Well Depth Rule HHG VDW Cutoff 9.0000 Electrostatics ATOMIC MULTIPOLE Induction INDUCED DIPOLE Polarization MUTUAL Polarization THOLE DAMPING PME for Electrostatics : Ewald Coefficient 0.5446 Real-Space Cutoff 7.0000 Grid Dimensions 24 24 24 B-Spline Order 5 Boundary Condition TINFOIL Total Potential Energy : -1932.3702 Kcal/mole Energy Component Breakdown : Kcal/mole Interactions Bond Stretching 166.8264 432 Angle Bending 88.3871 216 Urey-Bradley -4.6546 216 Van der Waals 961.4154 97948 Atomic Multipoles -2198.8647 46159 Polarization -945.4799 46159 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Overall System Contents : Number of Atoms 648 Number of Molecules 216 Total System Mass 3890.3760 System Density 0.9970 Periodic Boundary Box : a-Axis Length 18.6430 b-Axis Length 18.6430 c-Axis Length 18.6430 Alpha Angle 90.0000 Beta Angle 90.0000 Gamma Angle 90.0000 Cell Volume 6479.5881 Lattice Type ORTHOGONAL Lattice Vectors : a 18.6430 0.0000 0.0000 b 0.0000 18.6430 0.0000 c 0.0000 0.0000 18.6430 Force Field Name : AMOEBA-PLUS-CF VDW Function BUFFERED-14-7 Size Descriptor R-MIN Size Unit Type DIAMETER Size Combining Rule CUBIC-MEAN Well Depth Rule W-H VDW Cutoff 9.0000 Electrostatics ATOMIC MULTIPOLE Electrostatics CHARGE PENETRATION Induction CHARGE TRANSFER Induction INDUCED DIPOLE Polarization MUTUAL Polarization THOLE DAMPING Polarization CHGPEN DAMPING PME for Electrostatics : Ewald Coefficient 0.5446 Real-Space Cutoff 7.0000 Grid Dimensions 24 24 24 B-Spline Order 5 Boundary Condition TINFOIL Individual van der Waals Interactions : Type Atom Names Minimum Actual Energy VDW-Hal 84-H 472-O 3.6023 1.7103 10.7463 VDW-Hal 277-O 635-H 3.6023 1.7222 10.2756 VDW-Hal 223-O 441-H 3.6023 1.6478 13.6559 VDW-Hal 286-O 572-H 3.6023 1.6631 12.8751 VDW-Hal 169-O 195-H 3.6023 1.7013 11.1235 VDW-Hal 94-O 599-H 3.6023 1.6872 11.7353 VDW-Hal 94-O 188-H 3.6023 1.6869 11.7499 VDW-Hal 16-O 557-H 3.6023 1.6771 12.1983 VDW-Hal 439-O 566-H 3.6023 1.6982 11.2538 VDW-Hal 239-H 505-O 3.6023 1.6826 11.9431 VDW-Hal 177-H 193-O 3.6023 1.6618 12.9353 VDW-Hal 19-O 575-H 3.6023 1.7077 10.8543 VDW-Hal 468-H 595-O 3.6023 1.7169 10.4828 VDW-Hal 21-H 130-O 3.6023 1.7089 10.8065 VDW-Hal 184-O 398-H 3.6023 1.7245 10.1849 VDW-Hal 498-H 646-O 3.6023 1.7275 10.0707 VDW-Hal 317-H 406-O 3.6023 1.6786 12.1304 VDW-Hal 112-O 555-H 3.6023 1.6785 12.1346 VDW-Hal 255-H 601-O 3.6023 1.6660 12.7274 VDW-Hal 256-O 608-H 3.6023 1.6962 11.3407 VDW-Hal 115-O 513-H 3.6023 1.6754 12.2789 VDW-Hal 265-O 446-H 3.6023 1.7218 10.2886 VDW-Hal 129-H 529-O 3.6023 1.6464 13.7299 VDW-Hal 47-H 490-O 3.6023 1.7263 10.1160 VDW-Hal 49-O 632-H 3.6023 1.7269 10.0923 VDW-Hal 55-O 402-H 3.6023 1.6966 11.3244 VDW-Hal 151-O 504-H 3.6023 1.7159 10.5207 VDW-Hal 59-H 199-O 3.6023 1.7222 10.2723 VDW-Hal 63-H 586-O 3.6023 1.6571 13.1749 VDW-Hal 66-H 142-O 3.6023 1.6935 11.4558 VDW-Hal 67-O 582-H 3.6023 1.6415 13.9939 VDW-Hal 69-H 322-O 3.6023 1.6975 11.2853 VDW-Hal 75-H 253-O 3.6023 1.6766 12.2239 Total Potential Energy : -1948.5077 Kcal/mole Energy Component Breakdown : Kcal/mole Interactions Bond Stretching 170.6587 432 Angle Bending 61.9733 216 Urey-Bradley -9.3378 216 Van der Waals 2580.2531 98142 Atomic Multipoles -3477.6389 46123 Polarization -842.6334 46123 Charge Transfer -431.7826 28156 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Dispersion 0.6386 24 24 24 4 Overall System Contents : Number of Atoms 648 Number of Molecules 216 Total System Mass 3891.2400 System Density 0.9953 Periodic Boundary Box : a-Axis Length 18.6548 b-Axis Length 18.6548 c-Axis Length 18.6548 Alpha Angle 90.0000 Beta Angle 90.0000 Gamma Angle 90.0000 Cell Volume 6491.9403 Lattice Type ORTHOGONAL Lattice Vectors : a 18.6548 0.0000 0.0000 b 0.0000 18.6548 0.0000 c 0.0000 0.0000 18.6548 Force Field Name : HIPPO-WATER-2021 VDW Function PAULI REPULSION VDW Function DAMPED DISPERSION PME for Dispersion : Ewald Coefficient 0.6386 Real-Space Cutoff 6.0000 Grid Dimensions 24 24 24 B-Spline Order 4 Electrostatics ATOMIC MULTIPOLE Electrostatics CHARGE PENETRATION Induction CHARGE TRANSFER Induction INDUCED DIPOLE Polarization MUTUAL Polarization CHGPEN DAMPING PME for Electrostatics : Ewald Coefficient 0.5446 Real-Space Cutoff 7.0000 Grid Dimensions 24 24 24 B-Spline Order 5 Boundary Condition TINFOIL Total Potential Energy : -1953.3233 Kcal/mole Energy Component Breakdown : Kcal/mole Interactions Bond Stretching 148.4588 432 Angle Bending 86.4440 216 Repulsion 4322.4024 28281 Dispersion -988.7515 28929 Atomic Multipoles -3651.8190 46179 Polarization -811.2931 46179 Charge Transfer -1058.7649 12633