###################################################################### ########################################################################## ### ### ### Tinker9 -- Software Tools for Molecular Design ### ## ## ## Version 1.4.0 February 2023 ## ## ## ## Copyright (c) Zhi Wang & the Ponder Lab ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Compiled at: 15:06:46 Feb 24 2023 Commit Date: Thu Feb 23 15:33:47 2023 -0600 Commit: 294c0d90 GPU Device : Setting Device ID to 0 from CUDA-DEVICE keyword Number of X-H Constraint Groups 50 Number of X-H2 Constraint Groups 38 Number of X-H3 Constraint Groups 8 Number of Rigid Water 11283 Number of Other Constraints 0 Number of Constraints in Total 33999 Number of Atom Groups 11437 Bussi Thermostat Temperature 275.0 Kelvin Tau-Temperature 0.200 ps Monte Carlo Barostat Volume Move 100.0 Ang**3 Pressure 1.000 Atm Tau-Pressure 2.000 ps Volume Trial 25 Isotropic Fluctuation NRespa 1 Molecular Dynamics Trajectory via Velocity Verlet Algorithm Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.4200 90 90 90 5 Random Number Generator Initialized with SEED : 244357651 Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -111982.3970 Kcal/mole Current Kinetic 18530.9690 Kcal/mole Lattice Lengths 69.909897 69.909897 69.909897 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 10000 Dynamics Steps Current Time 20.0000 Picosecond Current Potential -111385.1105 Kcal/mole Current Kinetic 18777.8667 Kcal/mole Lattice Lengths 69.882339 69.882339 69.882339 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 15000 Dynamics Steps Current Time 30.0000 Picosecond Current Potential -111617.1876 Kcal/mole Current Kinetic 18856.6857 Kcal/mole Lattice Lengths 69.837997 69.837997 69.837997 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 20000 Dynamics Steps Current Time 40.0000 Picosecond Current Potential -111925.4953 Kcal/mole Current Kinetic 18744.4909 Kcal/mole Lattice Lengths 69.859016 69.859016 69.859016 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 25000 Dynamics Steps Current Time 50.0000 Picosecond Current Potential -111742.1852 Kcal/mole Current Kinetic 18796.2318 Kcal/mole Lattice Lengths 69.773674 69.773674 69.773674 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 30000 Dynamics Steps Current Time 60.0000 Picosecond Current Potential -111674.7037 Kcal/mole Current Kinetic 18505.7178 Kcal/mole Lattice Lengths 69.798622 69.798622 69.798622 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 35000 Dynamics Steps Current Time 70.0000 Picosecond Current Potential -111859.5386 Kcal/mole Current Kinetic 18573.1435 Kcal/mole Lattice Lengths 69.779556 69.779556 69.779556 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 40000 Dynamics Steps Current Time 80.0000 Picosecond Current Potential -111670.9307 Kcal/mole Current Kinetic 18657.9868 Kcal/mole Lattice Lengths 69.761452 69.761452 69.761452 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 45000 Dynamics Steps Current Time 90.0000 Picosecond Current Potential -111756.6763 Kcal/mole Current Kinetic 18717.2817 Kcal/mole Lattice Lengths 69.785233 69.785233 69.785233 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 50000 Dynamics Steps Current Time 100.0000 Picosecond Current Potential -111894.7804 Kcal/mole Current Kinetic 18796.9722 Kcal/mole Lattice Lengths 69.848831 69.848831 69.848831 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 55000 Dynamics Steps Current Time 110.0000 Picosecond Current Potential -111705.9341 Kcal/mole Current Kinetic 18692.2640 Kcal/mole Lattice Lengths 69.784721 69.784721 69.784721 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 60000 Dynamics Steps Current Time 120.0000 Picosecond Current Potential -112216.5545 Kcal/mole Current Kinetic 18820.8966 Kcal/mole Lattice Lengths 69.697990 69.697990 69.697990 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 65000 Dynamics Steps Current Time 130.0000 Picosecond Current Potential -111998.7095 Kcal/mole Current Kinetic 18830.4229 Kcal/mole Lattice Lengths 69.690025 69.690025 69.690025 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 70000 Dynamics Steps Current Time 140.0000 Picosecond Current Potential -111970.8181 Kcal/mole Current Kinetic 18706.9083 Kcal/mole Lattice Lengths 69.736969 69.736969 69.736969 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 75000 Dynamics Steps Current Time 150.0000 Picosecond Current Potential -111715.9146 Kcal/mole Current Kinetic 18830.0621 Kcal/mole Lattice Lengths 69.740318 69.740318 69.740318 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 15 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 80000 Dynamics Steps Current Time 160.0000 Picosecond Current Potential -111849.6569 Kcal/mole Current Kinetic 18850.6645 Kcal/mole Lattice Lengths 69.738052 69.738052 69.738052 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 16 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 85000 Dynamics Steps Current Time 170.0000 Picosecond Current Potential -112194.1944 Kcal/mole Current Kinetic 18788.0107 Kcal/mole Lattice Lengths 69.682732 69.682732 69.682732 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 17 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 90000 Dynamics Steps Current Time 180.0000 Picosecond Current Potential -111962.0972 Kcal/mole Current Kinetic 18649.1587 Kcal/mole Lattice Lengths 69.763138 69.763138 69.763138 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 18 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 95000 Dynamics Steps Current Time 190.0000 Picosecond Current Potential -111940.4384 Kcal/mole Current Kinetic 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Lattice Angles 90.000000 90.000000 90.000000 Frame Number 22 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 115000 Dynamics Steps Current Time 230.0000 Picosecond Current Potential -111843.5466 Kcal/mole Current Kinetic 18793.2984 Kcal/mole Lattice Lengths 69.772530 69.772530 69.772530 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 23 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 120000 Dynamics Steps Current Time 240.0000 Picosecond Current Potential -111723.5393 Kcal/mole Current Kinetic 18698.5402 Kcal/mole Lattice Lengths 69.705505 69.705505 69.705505 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 24 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 125000 Dynamics Steps Current Time 250.0000 Picosecond Current Potential -112064.4446 Kcal/mole Current Kinetic 18703.8003 Kcal/mole Lattice Lengths 69.636093 69.636093 69.636093 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 25 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 130000 Dynamics Steps Current Time 260.0000 Picosecond Current Potential -112140.6962 Kcal/mole Current Kinetic 18500.3957 Kcal/mole Lattice Lengths 69.660706 69.660706 69.660706 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 26 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 135000 Dynamics Steps Current Time 270.0000 Picosecond Current Potential -112037.3598 Kcal/mole Current Kinetic 18628.9009 Kcal/mole Lattice Lengths 69.667976 69.667976 69.667976 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 27 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 140000 Dynamics Steps Current Time 280.0000 Picosecond Current Potential -111647.0793 Kcal/mole Current Kinetic 18531.8001 Kcal/mole Lattice Lengths 69.689293 69.689293 69.689293 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 28 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 145000 Dynamics Steps Current Time 290.0000 Picosecond Current Potential -111917.3810 Kcal/mole Current Kinetic 18636.3542 Kcal/mole Lattice Lengths 69.782318 69.782318 69.782318 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 29 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 150000 Dynamics Steps Current Time 300.0000 Picosecond Current Potential -112088.8273 Kcal/mole Current Kinetic 18604.2651 Kcal/mole Lattice Lengths 69.735901 69.735901 69.735901 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 30 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 155000 Dynamics Steps Current Time 310.0000 Picosecond Current Potential -111633.2112 Kcal/mole Current Kinetic 18651.4583 Kcal/mole Lattice Lengths 69.764915 69.764915 69.764915 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 31 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 160000 Dynamics Steps Current Time 320.0000 Picosecond Current Potential -111867.4775 Kcal/mole Current Kinetic 18638.8843 Kcal/mole Lattice Lengths 69.783913 69.783913 69.783913 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 32 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 165000 Dynamics Steps Current Time 330.0000 Picosecond Current Potential -111905.5317 Kcal/mole Current Kinetic 18710.1787 Kcal/mole Lattice Lengths 69.686951 69.686951 69.686951 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 33 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 170000 Dynamics Steps Current Time 340.0000 Picosecond Current Potential -112035.7430 Kcal/mole Current Kinetic 18555.6117 Kcal/mole Lattice Lengths 69.562881 69.562881 69.562881 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 34 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 175000 Dynamics Steps Current Time 350.0000 Picosecond Current Potential -111802.7764 Kcal/mole Current Kinetic 18777.6444 Kcal/mole Lattice Lengths 69.599319 69.599319 69.599319 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 35 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 180000 Dynamics Steps Current Time 360.0000 Picosecond Current Potential -111840.8671 Kcal/mole Current Kinetic 18615.8882 Kcal/mole Lattice Lengths 69.660858 69.660858 69.660858 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 36 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 185000 Dynamics Steps Current Time 370.0000 Picosecond Current Potential -111939.5364 Kcal/mole Current Kinetic 18883.7326 Kcal/mole Lattice Lengths 69.636658 69.636658 69.636658 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 37 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 190000 Dynamics Steps Current Time 380.0000 Picosecond Current Potential -111907.3039 Kcal/mole Current Kinetic 18781.5869 Kcal/mole Lattice Lengths 69.643997 69.643997 69.643997 Lattice Angles 90.000000 90.000000 90.000000 Frame 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Kcal/mole Current Kinetic 18823.0053 Kcal/mole Lattice Lengths 69.669434 69.669434 69.669434 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1917 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9590000 Dynamics Steps Current Time 19180.0000 Picosecond Current Potential -111606.0954 Kcal/mole Current Kinetic 18535.4419 Kcal/mole Lattice Lengths 69.712547 69.712547 69.712547 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1918 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9595000 Dynamics Steps Current Time 19190.0000 Picosecond Current Potential -112072.1513 Kcal/mole Current Kinetic 18773.3711 Kcal/mole Lattice Lengths 69.692459 69.692459 69.692459 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1919 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9600000 Dynamics Steps Current Time 19200.0000 Picosecond Current Potential -111684.5185 Kcal/mole Current Kinetic 18738.7825 Kcal/mole Lattice 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File Unfolded.arc Instantaneous Values for Frame Saved at 9635000 Dynamics Steps Current Time 19270.0000 Picosecond Current Potential -111995.4933 Kcal/mole Current Kinetic 18664.1712 Kcal/mole Lattice Lengths 69.693047 69.693047 69.693047 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1927 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9640000 Dynamics Steps Current Time 19280.0000 Picosecond Current Potential -111810.9995 Kcal/mole Current Kinetic 18562.4302 Kcal/mole Lattice Lengths 69.636574 69.636574 69.636574 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1928 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9645000 Dynamics Steps Current Time 19290.0000 Picosecond Current Potential -112034.1634 Kcal/mole Current Kinetic 18815.9802 Kcal/mole Lattice Lengths 69.625565 69.625565 69.625565 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1929 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 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Current Potential -111906.7172 Kcal/mole Current Kinetic 18781.4260 Kcal/mole Lattice Lengths 69.667923 69.667923 69.667923 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1933 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9670000 Dynamics Steps Current Time 19340.0000 Picosecond Current Potential -111790.7749 Kcal/mole Current Kinetic 18659.7934 Kcal/mole Lattice Lengths 69.676666 69.676666 69.676666 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1934 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9675000 Dynamics Steps Current Time 19350.0000 Picosecond Current Potential -111993.0307 Kcal/mole Current Kinetic 18628.2946 Kcal/mole Lattice Lengths 69.728615 69.728615 69.728615 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1935 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9680000 Dynamics Steps Current Time 19360.0000 Picosecond Current Potential -111802.9273 Kcal/mole Current Kinetic 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69.766617 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1939 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9700000 Dynamics Steps Current Time 19400.0000 Picosecond Current Potential -111827.5930 Kcal/mole Current Kinetic 18733.0647 Kcal/mole Lattice Lengths 69.761581 69.761581 69.761581 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1940 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9705000 Dynamics Steps Current Time 19410.0000 Picosecond Current Potential -111821.9133 Kcal/mole Current Kinetic 18778.5618 Kcal/mole Lattice Lengths 69.769684 69.769684 69.769684 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1941 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9710000 Dynamics Steps Current Time 19420.0000 Picosecond Current Potential -111636.3952 Kcal/mole Current Kinetic 18832.6332 Kcal/mole Lattice Lengths 69.730080 69.730080 69.730080 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1942 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9715000 Dynamics Steps Current Time 19430.0000 Picosecond Current Potential -112119.0995 Kcal/mole Current Kinetic 18734.9955 Kcal/mole Lattice Lengths 69.760452 69.760452 69.760452 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1943 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9720000 Dynamics Steps Current Time 19440.0000 Picosecond Current Potential -111905.9267 Kcal/mole Current Kinetic 18772.1590 Kcal/mole Lattice Lengths 69.743446 69.743446 69.743446 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1944 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9725000 Dynamics Steps Current Time 19450.0000 Picosecond Current Potential -111754.7829 Kcal/mole Current Kinetic 18691.7277 Kcal/mole Lattice Lengths 69.685814 69.685814 69.685814 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1945 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9730000 Dynamics Steps Current Time 19460.0000 Picosecond Current Potential -111836.2847 Kcal/mole Current Kinetic 18664.0783 Kcal/mole Lattice Lengths 69.688492 69.688492 69.688492 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1946 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9735000 Dynamics Steps Current Time 19470.0000 Picosecond Current Potential -111856.3268 Kcal/mole Current Kinetic 18874.4711 Kcal/mole Lattice Lengths 69.703636 69.703636 69.703636 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1947 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9740000 Dynamics Steps Current Time 19480.0000 Picosecond Current Potential -111596.7185 Kcal/mole Current Kinetic 18768.2764 Kcal/mole Lattice Lengths 69.736771 69.736771 69.736771 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1948 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9745000 Dynamics Steps Current Time 19490.0000 Picosecond Current Potential -111818.0678 Kcal/mole Current Kinetic 18525.6807 Kcal/mole Lattice Lengths 69.685608 69.685608 69.685608 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1949 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9750000 Dynamics Steps Current Time 19500.0000 Picosecond Current Potential -112043.6177 Kcal/mole Current Kinetic 18870.4499 Kcal/mole Lattice Lengths 69.719101 69.719101 69.719101 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1950 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9755000 Dynamics Steps Current Time 19510.0000 Picosecond Current Potential -111762.8814 Kcal/mole Current Kinetic 18798.5133 Kcal/mole Lattice Lengths 69.738152 69.738152 69.738152 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1951 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9760000 Dynamics Steps Current Time 19520.0000 Picosecond Current Potential 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Kcal/mole Lattice Lengths 69.799934 69.799934 69.799934 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1955 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9780000 Dynamics Steps Current Time 19560.0000 Picosecond Current Potential -111858.7735 Kcal/mole Current Kinetic 18709.0063 Kcal/mole Lattice Lengths 69.726738 69.726738 69.726738 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1956 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9785000 Dynamics Steps Current Time 19570.0000 Picosecond Current Potential -111966.4511 Kcal/mole Current Kinetic 18689.7459 Kcal/mole Lattice Lengths 69.757637 69.757637 69.757637 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1957 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9790000 Dynamics Steps Current Time 19580.0000 Picosecond Current Potential -111666.1841 Kcal/mole Current Kinetic 18662.9727 Kcal/mole Lattice Lengths 69.772667 69.772667 69.772667 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1958 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9795000 Dynamics Steps Current Time 19590.0000 Picosecond Current Potential -111765.5260 Kcal/mole Current Kinetic 18544.8399 Kcal/mole Lattice Lengths 69.750381 69.750381 69.750381 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1959 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9800000 Dynamics Steps Current Time 19600.0000 Picosecond Current Potential -112177.1450 Kcal/mole Current Kinetic 18623.3864 Kcal/mole Lattice Lengths 69.661865 69.661865 69.661865 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1960 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9805000 Dynamics Steps Current Time 19610.0000 Picosecond Current Potential -112084.8730 Kcal/mole Current Kinetic 18599.9713 Kcal/mole Lattice Lengths 69.685768 69.685768 69.685768 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1961 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9810000 Dynamics Steps Current Time 19620.0000 Picosecond Current Potential -111773.7335 Kcal/mole Current Kinetic 18800.0082 Kcal/mole Lattice Lengths 69.777107 69.777107 69.777107 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1962 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9815000 Dynamics Steps Current Time 19630.0000 Picosecond Current Potential -112005.7502 Kcal/mole Current Kinetic 18491.3054 Kcal/mole Lattice Lengths 69.671539 69.671539 69.671539 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1963 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9820000 Dynamics Steps Current Time 19640.0000 Picosecond Current Potential -112093.7847 Kcal/mole Current Kinetic 18846.1674 Kcal/mole Lattice Lengths 69.657974 69.657974 69.657974 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1964 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9825000 Dynamics Steps Current Time 19650.0000 Picosecond Current Potential -111854.8347 Kcal/mole Current Kinetic 18712.6966 Kcal/mole Lattice Lengths 69.734650 69.734650 69.734650 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1965 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9830000 Dynamics Steps Current Time 19660.0000 Picosecond Current Potential -111971.2780 Kcal/mole Current Kinetic 18851.3293 Kcal/mole Lattice Lengths 69.673805 69.673805 69.673805 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1966 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9835000 Dynamics Steps Current Time 19670.0000 Picosecond Current Potential -111871.8680 Kcal/mole Current Kinetic 18773.3237 Kcal/mole Lattice Lengths 69.722473 69.722473 69.722473 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1967 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9840000 Dynamics Steps Current Time 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Kcal/mole Current Kinetic 18705.8753 Kcal/mole Lattice Lengths 69.695488 69.695488 69.695488 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1971 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9860000 Dynamics Steps Current Time 19720.0000 Picosecond Current Potential -112066.5344 Kcal/mole Current Kinetic 18705.9724 Kcal/mole Lattice Lengths 69.591217 69.591217 69.591217 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1972 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9865000 Dynamics Steps Current Time 19730.0000 Picosecond Current Potential -111942.5314 Kcal/mole Current Kinetic 18585.9771 Kcal/mole Lattice Lengths 69.747299 69.747299 69.747299 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1973 Coordinate File Unfolded.arc Instantaneous Values for Frame Saved at 9870000 Dynamics Steps Current Time 19740.0000 Picosecond Current Potential -111892.6681 Kcal/mole Current Kinetic 18740.6960 Kcal/mole Lattice 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