blob: c66463045ede89be4d1576f75ddf08f41ad4cbb8 [file] [log] [blame]
79 06/06/05 13:38:32 1 0
Step
Time ps
Number solvent-solvent interactions SR
Number solvent-solute interactions SR
Number solute-solute interactions SR
Number of solvent SHAKE iterations
Number of solute SHAKE iterations
Volume nm**3
Mass density kg/m**3
Pressure Pa
Pressure scaling
Temperature K
Temperature solvent K
Temperature solute K
Temperature scaling solvent
Temperature scaling solute
Energy electrostatic kJ/mol
Energy van der Waals kJ/mol
Energy potential kJ/mol
Energy kinetic kJ/mol
Energy total kJ/mol
Energy solvent intra electrostatic kJ/mol
Energy solvent intra van der Waals kJ/mol
Energy solvent inter electrostatic kJ/mol
Energy solvent inter van der Waals kJ/mol
Energy solvent bonds kJ/mol
Energy solvent Urey-Bradley kJ/mol
Energy solvent proper dihedrals kJ/mol
Energy solvent improper dihedrals kJ/mol
Energy solvent polarization kJ/mol
Energy solvent kinetic kJ/mol
Synchronization time s
Efficiency load balancing
Time per step s
Virial tensor element (1,1) kJ/mol
Virial tensor element (1,2) kJ/mol
Virial tensor element (1,3) kJ/mol
Virial tensor element (2,1) kJ/mol
Virial tensor element (2,2) kJ/mol
Virial tensor element (2,3) kJ/mol
Virial tensor element (3,1) kJ/mol
Virial tensor element (3,2) kJ/mol
Virial tensor element (3,3) kJ/mol
Pressure tensor element (1,1) Pa
Pressure tensor element (1,2) Pa
Pressure tensor element (1,3) Pa
Pressure tensor element (2,1) Pa
Pressure tensor element (2,2) Pa
Pressure tensor element (2,3) Pa
Pressure tensor element (3,1) Pa
Pressure tensor element (3,2) Pa
Pressure tensor element (3,3) Pa
Kinetic energy element (1,1) kJ/mol
Kinetic energy element (1,2) kJ/mol
Kinetic energy element (1,3) kJ/mol
Kinetic energy element (2,1) kJ/mol
Kinetic energy element (2,2) kJ/mol
Kinetic energy element (2,3) kJ/mol
Kinetic energy element (3,1) kJ/mol
Kinetic energy element (3,2) kJ/mol
Kinetic energy element (3,3) kJ/mol
Box x-dimension nm
Box y-dimension nm
Box z-dimension nm
Energy solute 1 intra-electrostatic kJ/mol
Energy solute 1 intra-van der Waals kJ/mol
Energy solute 1-solvent electrostatic kJ/mol
Energy solute 1-solvent van der Waals kJ/mol
Energy solute 1 bonds kJ/mol
Energy solute 1 angles kJ/mol
Energy solute 1 Urey-Bradley kJ/mol
Energy solute 1 proper dihedrals kJ/mol
Energy solute 1 improper dihedrals kJ/mol
Energy solute 1 van der Waals 3rd kJ/mol
Energy solute 1 electrostatic 3rd kJ/mol
Energy solute 1 van der Waals nb kJ/mol
Energy solute 1 electrostatic nb kJ/mol
Energy solute 1 kinetic kJ/mol
Energy solute 1 potential kJ/mol
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