| 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 |
| frame |
| 1.00230E+02 9.97600E-02 8.49510E+04 4.12900E+03 |
| 1.44222E+05 1.00000E+00 1.00000E+00 7.19411E+01 |
| 9.35091E+02-6.20633E+07 9.99944E-01 2.63227E+02 |
| 2.60023E+02 2.87986E+02 1.00053E+00 1.00053E+00 |
| -1.09623E+05 1.79778E+04-7.47033E+04 2.15685E+04 |
| -5.31348E+04 1.01216E+04 0.00000E+00-1.10417E+05 |
| 1.89829E+04 1.26281E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99978E-01 6.26472E-01 1.01812E+04-1.05374E+02 |
| -1.46303E+02 2.73499E+03 9.32475E+03-1.06785E+03 |
| -2.47507E+03-1.53514E+03 7.39600E+03-2.90809E+07 |
| 3.08199E+05-3.04591E+05-2.15446E+07-2.45306E+07 |
| 9.01243E+06 1.76121E+07 1.26076E+07-8.45176E+06 |
| 3.20069E+03-3.26574E+01-9.29464E+01-3.26574E+01 |
| 3.06817E+03 5.17795E+01-9.29464E+01 5.17795E+01 |
| 3.14873E+03 4.15903E+00 4.15903E+00 4.15903E+00 |
| -1.41503E+04-1.25545E+03-4.26854E+03-4.62525E+02 |
| 6.77627E+02 1.39847E+03 0.00000E+00 2.23784E+03 |
| 0.00000E+00 7.12871E+02 9.09138E+03-1.25545E+03 |
| -1.41503E+04 2.70451E+03-3.65310E+03 |
| frame |
| 2.00000E+02 1.99000E-01 8.49080E+04 4.24100E+03 |
| 1.36794E+05 1.00000E+00 1.00000E+00 7.17396E+01 |
| 9.37718E+02-3.59960E+07 9.99967E-01 2.84092E+02 |
| 2.83086E+02 2.91864E+02 1.00056E+00 1.00056E+00 |
| -1.09407E+05 1.78889E+04-7.55022E+04 2.32781E+04 |
| -5.22241E+04 1.01216E+04 0.00000E+00-1.08873E+05 |
| 1.84968E+04 1.15230E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.20000E-05 |
| 9.99981E-01 6.41318E-01 6.56132E+03 1.21251E+03 |
| 1.12096E+03 2.90060E+02 6.66379E+03 1.13851E+03 |
| 6.04255E+02 2.95595E+02 1.05517E+04-1.82951E+06 |
| -8.98333E+06-9.86273E+06-1.86619E+06-5.62440E+05 |
| -8.96197E+06-5.87610E+06-2.45850E+06-3.36040E+07 |
| 3.16210E+03 2.40918E+01-7.86727E+01 2.40918E+01 |
| 3.29545E+03-1.15251E+01-7.86727E+01-1.15251E+01 |
| 3.09813E+03 4.15515E+00 4.15515E+00 4.15515E+00 |
| -1.43701E+04-1.18491E+03-5.47287E+03-1.87422E+02 |
| 8.00795E+02 1.46828E+03 0.00000E+00 2.22346E+03 |
| 0.00000E+00 7.64425E+02 9.18755E+03-1.18491E+03 |
| -1.43701E+04 2.74093E+03-3.94064E+03 |
| frame |
| 3.00000E+02 2.99000E-01 8.50240E+04 4.30300E+03 |
| 1.34694E+05 1.00000E+00 1.00000E+00 7.14826E+01 |
| 9.41090E+02-6.85088E+07 9.99938E-01 2.92699E+02 |
| 2.92156E+02 2.96888E+02 1.00002E+00 1.00002E+00 |
| -1.07320E+05 1.65828E+04-7.48121E+04 2.39833E+04 |
| -5.08288E+04 1.01216E+04 0.00000E+00-1.06326E+05 |
| 1.70692E+04 1.13861E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99978E-01 6.23320E-01 1.14186E+04-9.05704E+02 |
| -2.99011E+01 1.23520E+03 7.08009E+03 1.57818E+03 |
| -1.23302E+03 8.38277E+02 9.60376E+03-3.89177E+07 |
| 6.68860E+06 7.83568E+05-9.88834E+06-4.57955E+06 |
| -1.15268E+07 1.00993E+07-5.79775E+06-2.50116E+07 |
| 3.19622E+03-2.09374E+01 3.56481E+01-2.09374E+01 |
| 3.24432E+03 4.47504E+01 3.56481E+01 4.47504E+01 |
| 3.18677E+03 4.15018E+00 4.15018E+00 4.15018E+00 |
| -1.42948E+04-1.04692E+03-5.88908E+03-2.69536E+02 |
| 7.96237E+02 1.49612E+03 0.00000E+00 2.24637E+03 |
| 0.00000E+00 8.30144E+02 9.06877E+03-1.04692E+03 |
| -1.42948E+04 2.78811E+03-3.98342E+03 |
| frame |
| 4.00000E+02 3.99000E-01 8.50880E+04 4.36900E+03 |
| 1.31682E+05 1.00000E+00 1.00000E+00 7.13420E+01 |
| 9.42944E+02-3.30481E+07 9.99970E-01 3.02545E+02 |
| 3.02786E+02 3.00685E+02 1.00004E+00 1.00004E+00 |
| -1.09226E+05 1.77266E+04-7.50294E+04 2.47901E+04 |
| -5.02393E+04 1.01216E+04 0.00000E+00-1.07699E+05 |
| 1.81598E+04 1.19167E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99977E-01 6.18362E-01 8.30881E+03-1.33113E+03 |
| -1.01259E+02-6.99520E+02 5.75326E+03-1.50248E+03 |
| -3.64729E+02-1.39887E+03 9.27794E+03-1.35062E+07 |
| 9.56002E+06 1.26634E+06 4.65973E+06 5.85803E+06 |
| 1.07739E+07 3.31047E+06 9.97009E+06-2.54000E+07 |
| 3.28399E+03-4.94607E+01 3.09807E+01-4.94607E+01 |
| 3.25415E+03-5.69073E+01 3.09807E+01-5.69073E+01 |
| 3.00205E+03 4.14746E+00 4.14746E+00 4.14746E+00 |
| -1.43380E+04-1.02402E+03-6.39172E+03-1.93961E+02 |
| 9.16397E+02 1.49768E+03 0.00000E+00 2.13956E+03 |
| 0.00000E+00 7.84785E+02 9.08090E+03-1.02402E+03 |
| -1.43380E+04 2.82378E+03-4.23554E+03 |
| frame |
| 5.00000E+02 4.99000E-01 8.52500E+04 4.40400E+03 |
| 1.30525E+05 1.00000E+00 1.00000E+00 7.12636E+01 |
| 9.43981E+02-1.71272E+07 9.99984E-01 2.95347E+02 |
| 2.96520E+02 2.86281E+02 1.00001E+00 1.00001E+00 |
| -1.08554E+05 1.75004E+04-7.39950E+04 2.42003E+04 |
| -4.97947E+04 1.01216E+04 0.00000E+00-1.06997E+05 |
| 1.80775E+04 1.23345E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.20000E-05 |
| 9.99981E-01 6.18506E-01 7.97020E+03-1.38738E+02 |
| 5.58681E+02-3.66469E+02 7.60404E+03 1.00044E+03 |
| -2.83179E+03-7.97684E+02 5.79585E+03-1.20653E+07 |
| 6.36928E+05-3.93633E+06 2.40574E+06-8.31159E+06 |
| -7.69577E+06 2.23979E+07 6.27047E+06 3.24972E+06 |
| 3.20841E+03-2.83677E+01 2.59434E+01-2.83677E+01 |
| 3.26697E+03 4.81266E+00 2.59434E+01 4.81266E+00 |
| 3.10712E+03 4.14594E+00 4.14594E+00 4.14594E+00 |
| -1.41970E+04-1.07788E+03-6.44392E+03-2.18788E+02 |
| 9.01567E+02 1.65396E+03 0.00000E+00 2.16885E+03 |
| 0.00000E+00 7.19569E+02 8.96208E+03-1.07788E+03 |
| -1.41970E+04 2.68850E+03-4.20020E+03 |
| frame |
| 6.00000E+02 5.99000E-01 8.54210E+04 4.34300E+03 |
| 1.31663E+05 1.00000E+00 1.00000E+00 7.12003E+01 |
| 9.44821E+02-1.37794E+07 9.99987E-01 2.94305E+02 |
| 2.95947E+02 2.81624E+02 1.00008E+00 1.00008E+00 |
| -1.07817E+05 1.72103E+04-7.40600E+04 2.41149E+04 |
| -4.99451E+04 1.01216E+04 0.00000E+00-1.05854E+05 |
| 1.77658E+04 1.17835E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99977E-01 6.19812E-01 7.09017E+03 1.09595E+03 |
| -3.43148E+03-9.10462E+02 5.67885E+03-3.31568E+02 |
| 2.76192E+03-3.39436E+03 7.63242E+03-7.98142E+06 |
| -7.62757E+06 2.70471E+07 7.97038E+06 5.50961E+06 |
| 1.67132E+06-2.11008E+07 2.54816E+07-1.13076E+07 |
| 3.03175E+03 5.73963E+01 2.38333E+01 5.73963E+01 |
| 3.19378E+03-5.82901E+01 2.38333E+01-5.82901E+01 |
| 3.08894E+03 4.14471E+00 4.14471E+00 4.14471E+00 |
| -1.42916E+04-1.05474E+03-6.71558E+03-2.71859E+02 |
| 8.62866E+02 1.71114E+03 0.00000E+00 2.18961E+03 |
| 0.00000E+00 7.71097E+02 8.92165E+03-1.05474E+03 |
| -1.42916E+04 2.64477E+03-4.38367E+03 |
| frame |
| 7.00000E+02 6.99000E-01 8.58110E+04 4.31500E+03 |
| 1.33990E+05 1.00000E+00 1.00000E+00 7.09692E+01 |
| 9.47898E+02-5.39167E+07 9.99951E-01 2.99757E+02 |
| 3.00863E+02 2.91215E+02 9.99997E-01 9.99997E-01 |
| -1.07583E+05 1.68484E+04-7.41893E+04 2.45616E+04 |
| -4.96277E+04 1.01216E+04 0.00000E+00-1.05503E+05 |
| 1.73221E+04 1.17989E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99977E-01 6.20826E-01 6.62841E+03-1.48646E+03 |
| -3.55921E+03-5.55922E+02 9.14148E+03-1.09764E+03 |
| -2.59343E+03-3.38041E+03 9.65631E+03-2.72439E+06 |
| 1.19212E+07 2.75402E+07 4.66378E+06-2.39806E+07 |
| 8.08662E+06 2.00080E+07 2.58902E+07-2.72118E+07 |
| 3.13954E+03 2.10343E+01-1.40020E+01 2.10343E+01 |
| 3.03334E+03-3.03867E+01-1.40020E+01-3.03867E+01 |
| 3.08361E+03 4.14022E+00 4.14022E+00 4.14022E+00 |
| -1.42463E+04-1.06966E+03-6.86332E+03-1.87594E+02 |
| 8.95461E+02 1.67505E+03 0.00000E+00 2.17620E+03 |
| 0.00000E+00 7.83582E+02 8.90794E+03-1.06966E+03 |
| -1.42463E+04 2.73484E+03-4.40321E+03 |
| frame |
| 8.00000E+02 7.99000E-01 8.61370E+04 4.30100E+03 |
| 1.36262E+05 1.00000E+00 1.00000E+00 7.07075E+01 |
| 9.51406E+02-1.66572E+07 9.99985E-01 2.98639E+02 |
| 2.99235E+02 2.94030E+02 9.99973E-01 9.99973E-01 |
| -1.07613E+05 1.70101E+04-7.40521E+04 2.44700E+04 |
| -4.95821E+04 1.01216E+04 0.00000E+00-1.05599E+05 |
| 1.75201E+04 1.19686E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.60000E-05 |
| 9.99974E-01 6.26156E-01 1.05323E+04 1.15410E+03 |
| 1.28986E+03-1.55629E+02 6.72181E+03-2.35878E+03 |
| 3.19836E+03 2.36375E+03 2.83517E+03-3.30883E+07 |
| -1.06209E+07-9.39987E+06-3.68018E+05-7.50332E+06 |
| 1.78057E+07-2.43400E+07-1.91633E+07 2.39344E+07 |
| 3.15275E+03-1.01320E+02 4.45469E+01-1.01320E+02 |
| 2.88166E+03-4.21139E+01 4.45469E+01-4.21139E+01 |
| 2.94631E+03 4.13512E+00 4.13512E+00 4.13512E+00 |
| -1.43911E+04-1.06837E+03-6.64182E+03-2.36398E+02 |
| 8.09756E+02 1.66303E+03 0.00000E+00 2.10951E+03 |
| 0.00000E+00 7.94780E+02 8.89750E+03-1.06837E+03 |
| -1.43911E+04 2.76127E+03-4.62405E+03 |
| frame |
| 9.00000E+02 8.99000E-01 8.64930E+04 4.38500E+03 |
| 1.33218E+05 1.00000E+00 1.00000E+00 7.03119E+01 |
| 9.56758E+02-5.82543E+07 9.99947E-01 3.03037E+02 |
| 3.03290E+02 3.01079E+02 9.99909E-01 9.99909E-01 |
| -1.07630E+05 1.67413E+04-7.45574E+04 2.48304E+04 |
| -4.97271E+04 1.01216E+04 0.00000E+00-1.05372E+05 |
| 1.73268E+04 1.18557E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99978E-01 6.24178E-01 1.17921E+04 5.19854E+02 |
| 1.32353E+03-2.95601E+02 9.10384E+03 3.37091E+02 |
| 3.72113E+02 1.21778E+03 4.72409E+03-4.38507E+07 |
| -1.08329E+06-8.90314E+06 5.33594E+06-2.56443E+07 |
| -2.72101E+06-1.41361E+06-9.65376E+06 1.12407E+07 |
| 3.11078E+03 1.91120E+02 9.62684E+01 1.91120E+02 |
| 2.92308E+03-4.28385E+00 9.62684E+01-4.28385E+00 |
| 3.07602E+03 4.12740E+00 4.12740E+00 4.12740E+00 |
| -1.45697E+04-1.14928E+03-6.81864E+03-2.38951E+02 |
| 8.01318E+02 1.60706E+03 0.00000E+00 2.06699E+03 |
| 0.00000E+00 8.02695E+02 9.00896E+03-1.14928E+03 |
| -1.45697E+04 2.82747E+03-4.96080E+03 |
| frame |
| 1.00000E+03 9.99000E-01 8.68620E+04 4.46000E+03 |
| 1.34471E+05 1.00000E+00 1.00000E+00 6.99550E+01 |
| 9.61639E+02-3.41723E+07 9.99969E-01 3.00778E+02 |
| 3.01675E+02 2.93848E+02 9.99966E-01 9.99966E-01 |
| -1.07504E+05 1.67686E+04-7.45178E+04 2.46453E+04 |
| -4.98725E+04 1.01216E+04 0.00000E+00-1.05147E+05 |
| 1.73652E+04 1.16908E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99978E-01 6.27654E-01 1.00389E+04 5.75260E+02 |
| -2.27916E+03-4.50544E+02 5.72472E+03 3.20760E+03 |
| 3.06297E+03-3.14949E+03 6.55964E+03-3.07536E+07 |
| -3.86890E+06 1.68113E+07 4.24756E+06 2.69287E+05 |
| -2.46765E+07-2.54572E+07 2.56227E+07-3.68792E+06 |
| 3.07606E+03 4.31436E+01-7.72264E+01 4.31436E+01 |
| 2.87938E+03 4.44241E+01-7.72264E+01 4.44241E+01 |
| 3.04677E+03 4.12040E+00 4.12040E+00 4.12040E+00 |
| -1.45420E+04-1.16582E+03-7.00432E+03-2.19936E+02 |
| 8.95645E+02 1.59753E+03 0.00000E+00 2.03365E+03 |
| 0.00000E+00 7.89213E+02 9.06790E+03-1.16582E+03 |
| -1.45420E+04 2.75956E+03-4.93601E+03 |
| frame |
| 1.10000E+03 1.09900E+00 8.71120E+04 4.47900E+03 |
| 1.34998E+05 1.00000E+00 1.00000E+00 6.96150E+01 |
| 9.66336E+02-9.76375E+07 9.99911E-01 3.02268E+02 |
| 3.05091E+02 2.80463E+02 9.99898E-01 9.99898E-01 |
| -1.07422E+05 1.62459E+04-7.48391E+04 2.47674E+04 |
| -5.00717E+04 1.01216E+04 0.00000E+00-1.04978E+05 |
| 1.68853E+04 1.17991E+04 0.00000E+00 0.00000E+00 |
| 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05 |
| 9.99978E-01 6.43948E-01 1.34384E+04-2.62573E+03 |
| -1.50976E+03-3.32236E+02 9.26229E+03 3.14654E+02 |
| -5.39690E+01 2.70995E+03 7.57578E+03-5.88731E+07 |
| 2.01988E+07 1.16520E+07 1.96436E+06-2.70735E+07 |
| -2.70287E+06 7.77205E+04-2.17466E+07-1.16909E+07 |
| 3.01672E+03-4.25809E+01-2.20967E+01-4.25809E+01 |
| 2.92852E+03-1.26542E+01-2.20967E+01-1.26542E+01 |
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