###################################################################### ########################################################################## ### ### ### 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 Additional Bond Stretching Parameters : Atom Classes K(S) Length 1 2 529.600 0.9572 Additional Angle Bending Parameters : Atom Classes K(B) Angle 2 1 2 34.050 104.520 Additional Urey-Bradley Parameters : Atom Classes K(UB) Distance 2 1 2 38.250 1.5139 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 -0.8340 2 0.4170 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 1 3.1507 0.1521 0.000 2 0.0000 0.0000 0.000 Molecular Dynamics Trajectory via Modified Beeman Algorithm Average Values for the Last 1000 Out of 1000 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1709.7522 Kcal/mole (+/- 19.5146) Potential Energy -2090.5538 Kcal/mole (+/- 18.6886) Kinetic Energy 380.8016 Kcal/mole (+/- 14.8583) Temperature 296.41 Kelvin (+/- 11.57) Pressure 362.89 Atmosphere (+/- 770.01) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 2000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -1727.6838 Kcal/mole (+/- 23.9251) Potential Energy -2102.8139 Kcal/mole (+/- 17.4742) Kinetic Energy 375.1301 Kcal/mole (+/- 14.7459) Temperature 291.99 Kelvin (+/- 11.48) Pressure 41.62 Atmosphere (+/- 652.36) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 3000 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -1725.9057 Kcal/mole (+/- 18.5994) Potential Energy -2102.2449 Kcal/mole (+/- 15.5378) Kinetic Energy 376.3392 Kcal/mole (+/- 15.8242) Temperature 292.93 Kelvin (+/- 12.32) Pressure 405.33 Atmosphere (+/- 556.79) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 4000 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -1709.5873 Kcal/mole (+/- 8.3234) Potential Energy -2089.9403 Kcal/mole (+/- 12.0068) Kinetic Energy 380.3530 Kcal/mole (+/- 13.0506) Temperature 296.06 Kelvin (+/- 10.16) Pressure 195.84 Atmosphere (+/- 561.10) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 5000 Dynamics Steps Simulation Time 5.0000 Picosecond Total Energy -1701.8991 Kcal/mole (+/- 19.8866) Potential Energy -2089.1986 Kcal/mole (+/- 16.7071) Kinetic Energy 387.2996 Kcal/mole (+/- 11.8358) Temperature 301.46 Kelvin (+/- 9.21) Pressure 678.50 Atmosphere (+/- 834.38) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 6000 Dynamics Steps Simulation Time 6.0000 Picosecond Total Energy -1683.3938 Kcal/mole (+/- 18.2411) Potential Energy -2073.2763 Kcal/mole (+/- 15.3536) Kinetic Energy 389.8825 Kcal/mole (+/- 18.0155) Temperature 303.47 Kelvin (+/- 14.02) Pressure 400.35 Atmosphere (+/- 684.11) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 7000 Dynamics Steps Simulation Time 7.0000 Picosecond Total Energy -1696.0152 Kcal/mole (+/- 21.2815) Potential Energy -2080.9051 Kcal/mole (+/- 20.3728) Kinetic Energy 384.8899 Kcal/mole (+/- 12.4773) Temperature 299.59 Kelvin (+/- 9.71) Pressure 322.26 Atmosphere (+/- 793.92) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 8000 Dynamics Steps Simulation Time 8.0000 Picosecond Total Energy -1704.2837 Kcal/mole (+/- 18.9179) Potential Energy -2085.1647 Kcal/mole (+/- 14.0690) Kinetic Energy 380.8809 Kcal/mole (+/- 12.3349) Temperature 296.47 Kelvin (+/- 9.60) Pressure 223.78 Atmosphere (+/- 828.01) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 9000 Dynamics Steps Simulation Time 9.0000 Picosecond Total Energy -1673.5687 Kcal/mole (+/- 12.9063) Potential Energy -2057.7612 Kcal/mole (+/- 13.2779) Kinetic Energy 384.1925 Kcal/mole (+/- 13.1112) Temperature 299.05 Kelvin (+/- 10.21) Pressure 622.76 Atmosphere (+/- 787.10) Density 0.9972 Grams/cc (+/- 0.0000) Average Values for the Last 1000 Out of 10000 Dynamics Steps Simulation Time 10.0000 Picosecond Total Energy -1697.4493 Kcal/mole (+/- 15.3641) Potential Energy -2074.9878 Kcal/mole (+/- 14.8211) Kinetic Energy 377.5386 Kcal/mole (+/- 15.7716) Temperature 293.87 Kelvin (+/- 12.28) Pressure 408.23 Atmosphere (+/- 568.00) Density 0.9972 Grams/cc (+/- 0.0000)