###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Molecular Dynamics Trajectory via Modified Beeman Algorithm Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.1000 Picosecond Total Energy -1403.5444 Kcal/mole (+/- 4.8837) Potential Energy -1977.1604 Kcal/mole (+/- 19.0591) Kinetic Energy 573.6160 Kcal/mole (+/- 18.6748) Temperature 297.43 Kelvin (+/- 9.68) Pressure -811.56 Atmosphere (+/- 2235.47) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -1413.5814 Kcal/mole (+/- 5.2483) Potential Energy -1980.0118 Kcal/mole (+/- 11.6403) Kinetic Energy 566.4304 Kcal/mole (+/- 11.6941) Temperature 293.70 Kelvin (+/- 6.06) Pressure -280.84 Atmosphere (+/- 1756.37) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 0.3000 Picosecond Total Energy -1400.8196 Kcal/mole (+/- 4.6199) Potential Energy -1974.6805 Kcal/mole (+/- 11.8113) Kinetic Energy 573.8609 Kcal/mole (+/- 12.1160) Temperature 297.56 Kelvin (+/- 6.28) Pressure 716.90 Atmosphere (+/- 2034.37) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 0.4000 Picosecond Total Energy -1389.2474 Kcal/mole (+/- 13.1989) Potential Energy -1967.5873 Kcal/mole (+/- 20.6961) Kinetic Energy 578.3399 Kcal/mole (+/- 14.4164) Temperature 299.88 Kelvin (+/- 7.48) Pressure -559.72 Atmosphere (+/- 1586.45) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 0.5000 Picosecond Total Energy -1367.8603 Kcal/mole (+/- 4.0282) Potential Energy -1948.1360 Kcal/mole (+/- 11.7339) Kinetic Energy 580.2757 Kcal/mole (+/- 12.0328) Temperature 300.88 Kelvin (+/- 6.24) Pressure 589.24 Atmosphere (+/- 2328.39) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 0.6000 Picosecond Total Energy -1369.4429 Kcal/mole (+/- 4.0184) Potential Energy -1956.8800 Kcal/mole (+/- 13.4512) Kinetic Energy 587.4371 Kcal/mole (+/- 12.9982) Temperature 304.60 Kelvin (+/- 6.74) Pressure 667.28 Atmosphere (+/- 2134.95) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 0.7000 Picosecond Total Energy -1386.6048 Kcal/mole (+/- 7.0562) Potential Energy -1972.7894 Kcal/mole (+/- 13.0960) Kinetic Energy 586.1846 Kcal/mole (+/- 14.5899) Temperature 303.95 Kelvin (+/- 7.57) Pressure 758.62 Atmosphere (+/- 1582.45) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 0.8000 Picosecond Total Energy -1414.2124 Kcal/mole (+/- 5.8237) Potential Energy -1976.9663 Kcal/mole (+/- 15.6305) Kinetic Energy 562.7539 Kcal/mole (+/- 14.6299) Temperature 291.80 Kelvin (+/- 7.59) Pressure -70.49 Atmosphere (+/- 1884.09) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 0.9000 Picosecond Total Energy -1415.5373 Kcal/mole (+/- 6.1658) Potential Energy -1982.2563 Kcal/mole (+/- 14.0584) Kinetic Energy 566.7190 Kcal/mole (+/- 15.3752) Temperature 293.85 Kelvin (+/- 7.97) Pressure 418.89 Atmosphere (+/- 1944.67) Density 0.9970 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1412.1866 Kcal/mole (+/- 6.5494) Potential Energy -1983.6089 Kcal/mole (+/- 15.2024) Kinetic Energy 571.4224 Kcal/mole (+/- 16.9849) Temperature 296.29 Kelvin (+/- 8.81) Pressure 226.91 Atmosphere (+/- 1915.61) Density 0.9970 Grams/cc (+/- 0.0000)