###################################################################### ########################################################################## ### ### ### 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 CUDA-DEVICE Warning, Program recommended Device 0 but Device 1 was set from CUDA-DEVICE keyword GPU Device : Setting Device ID to 1 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 335.0 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 : 244402476 Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -104196.4096 Kcal/mole Current Kinetic 22644.3669 Kcal/mole Lattice Lengths 70.153015 70.153015 70.153015 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 10000 Dynamics Steps Current Time 20.0000 Picosecond Current Potential -103836.8274 Kcal/mole Current Kinetic 23146.4565 Kcal/mole Lattice Lengths 70.347229 70.347229 70.347229 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 15000 Dynamics Steps Current Time 30.0000 Picosecond Current Potential -103384.4989 Kcal/mole Current Kinetic 22780.4344 Kcal/mole Lattice Lengths 70.543533 70.543533 70.543533 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 20000 Dynamics Steps Current Time 40.0000 Picosecond Current Potential -103568.2375 Kcal/mole Current Kinetic 22955.0656 Kcal/mole Lattice Lengths 70.691414 70.691414 70.691414 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 25000 Dynamics Steps Current Time 50.0000 Picosecond Current Potential -103048.8801 Kcal/mole Current Kinetic 22718.8952 Kcal/mole Lattice Lengths 70.746826 70.746826 70.746826 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 30000 Dynamics Steps Current Time 60.0000 Picosecond Current Potential -103335.0588 Kcal/mole Current Kinetic 22790.0782 Kcal/mole Lattice Lengths 70.849945 70.849945 70.849945 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 35000 Dynamics Steps Current Time 70.0000 Picosecond Current Potential -103399.7486 Kcal/mole Current Kinetic 22747.8625 Kcal/mole Lattice Lengths 70.940903 70.940903 70.940903 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 40000 Dynamics Steps Current Time 80.0000 Picosecond Current Potential -102963.7020 Kcal/mole Current Kinetic 22757.9525 Kcal/mole Lattice Lengths 70.967430 70.967430 70.967430 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 45000 Dynamics Steps Current Time 90.0000 Picosecond Current Potential -103094.2426 Kcal/mole Current Kinetic 22934.2753 Kcal/mole Lattice Lengths 71.000832 71.000832 71.000832 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 50000 Dynamics Steps Current Time 100.0000 Picosecond Current Potential -102872.7076 Kcal/mole Current Kinetic 22718.9872 Kcal/mole Lattice Lengths 71.097610 71.097610 71.097610 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 55000 Dynamics Steps Current Time 110.0000 Picosecond Current Potential -102959.4718 Kcal/mole Current Kinetic 22775.2301 Kcal/mole Lattice Lengths 71.043602 71.043602 71.043602 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for 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Picosecond Current Potential -102765.1774 Kcal/mole Current Kinetic 22789.7902 Kcal/mole Lattice Lengths 71.171829 71.171829 71.171829 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 21 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 110000 Dynamics Steps Current Time 220.0000 Picosecond Current Potential -102876.3839 Kcal/mole Current Kinetic 22873.6193 Kcal/mole Lattice Lengths 71.197441 71.197441 71.197441 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 22 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 115000 Dynamics Steps Current Time 230.0000 Picosecond Current Potential -102793.1760 Kcal/mole Current Kinetic 22787.4046 Kcal/mole Lattice Lengths 71.150185 71.150185 71.150185 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 23 Coordinate File minimizedsolvatedunfolded.arc Instantaneous Values for Frame Saved at 120000 Dynamics Steps Current Time 240.0000 Picosecond Current 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