###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### 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 -1709.7571 Kcal/mole (+/- 19.5062) Potential Energy -2090.5618 Kcal/mole (+/- 18.7687) Kinetic Energy 380.8046 Kcal/mole (+/- 14.9639) Temperature 296.41 Kelvin (+/- 11.65) Pressure 357.01 Atmosphere (+/- 763.52) 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 -1730.6945 Kcal/mole (+/- 24.8282) Potential Energy -2108.5991 Kcal/mole (+/- 20.2366) Kinetic Energy 377.9046 Kcal/mole (+/- 11.8466) Temperature 294.15 Kelvin (+/- 9.22) Pressure 348.21 Atmosphere (+/- 605.77) 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 -1731.6114 Kcal/mole (+/- 24.4402) Potential Energy -2102.5731 Kcal/mole (+/- 19.1242) Kinetic Energy 370.9618 Kcal/mole (+/- 15.8713) Temperature 288.75 Kelvin (+/- 12.35) Pressure 630.64 Atmosphere (+/- 587.50) 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 -1694.2151 Kcal/mole (+/- 9.1486) Potential Energy -2073.4840 Kcal/mole (+/- 11.7558) Kinetic Energy 379.2688 Kcal/mole (+/- 11.3647) Temperature 295.21 Kelvin (+/- 8.85) Pressure 9.07 Atmosphere (+/- 713.15) 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 -1669.2108 Kcal/mole (+/- 23.5280) Potential Energy -2052.2710 Kcal/mole (+/- 18.2501) Kinetic Energy 383.0601 Kcal/mole (+/- 13.4870) Temperature 298.16 Kelvin (+/- 10.50) Pressure 193.04 Atmosphere (+/- 718.96) 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 -1652.3481 Kcal/mole (+/- 24.5710) Potential Energy -2045.5771 Kcal/mole (+/- 19.3201) Kinetic Energy 393.2289 Kcal/mole (+/- 15.8029) Temperature 306.08 Kelvin (+/- 12.30) Pressure 543.50 Atmosphere (+/- 801.34) 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 -1673.9094 Kcal/mole (+/- 20.1571) Potential Energy -2059.4417 Kcal/mole (+/- 15.1963) Kinetic Energy 385.5323 Kcal/mole (+/- 16.7146) Temperature 300.09 Kelvin (+/- 13.01) Pressure 598.91 Atmosphere (+/- 918.57) 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 -1690.2525 Kcal/mole (+/- 15.9683) Potential Energy -2073.1844 Kcal/mole (+/- 14.4123) Kinetic Energy 382.9319 Kcal/mole (+/- 15.4197) Temperature 298.06 Kelvin (+/- 12.00) Pressure 439.14 Atmosphere (+/- 973.13) 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 -1687.8322 Kcal/mole (+/- 9.7987) Potential Energy -2078.2840 Kcal/mole (+/- 14.6504) Kinetic Energy 390.4518 Kcal/mole (+/- 14.9243) Temperature 303.92 Kelvin (+/- 11.62) Pressure 871.99 Atmosphere (+/- 822.66) 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 -1713.5057 Kcal/mole (+/- 21.1676) Potential Energy -2091.0269 Kcal/mole (+/- 16.9068) Kinetic Energy 377.5212 Kcal/mole (+/- 11.8751) Temperature 293.85 Kelvin (+/- 9.24) Pressure 105.80 Atmosphere (+/- 945.06) Density 0.9972 Grams/cc (+/- 0.0000)