******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* Input for nmode module, do normal mode analysis ntrun maxcyc ibelly drms 4 80 0 0.10E-06 rcut scnb scee dielc idiel 999.00000 2.00000 1.20000 4.00000 0 nsave dfpred bdwnhl smx emx alpha ndiag 20 0.01000 0.10000 0.08000 0.30000 0.80000 10 ipol = 0 i3bod = 0 idecomp = 0 nvect = 10 | INFO: Old style PARM file read PARM file has the title: Total memory required : 10849 real words Total memory required : 6122 integer words Total memory required : 101 4-character words Maximum nonbond pairs 464 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 318 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = -0.658680E+01 GRDMAX = 0.444620E-03 GNORM = 0.845686E-04 E-NONB E-ELE E-HBOND E-BOND -0.44100E+01 -0.20079E+02 0.00000E+00 0.38888E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10413E+01 0.59752E+01 0.49230E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 Coordinate origin is now the molecular center of mass b1 = 0.03684 b2 = 0.06904 tlamba = -0.06316 rms of step length = 0.0000587219 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 1 F = -0.658680E+01 GRDMAX = 0.269133E-03 GNORM = 0.481764E-04 E-NONB E-ELE E-HBOND E-BOND -0.44101E+01 -0.20079E+02 0.00000E+00 0.38886E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10412E+01 0.59754E+01 0.49228E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03687 b2 = 0.06904 tlamba = -0.06313 rms of step length = 0.0000371164 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 2 F = -0.658680E+01 GRDMAX = 0.168067E-03 GNORM = 0.302174E-04 E-NONB E-ELE E-HBOND E-BOND -0.44101E+01 -0.20079E+02 0.00000E+00 0.38884E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59755E+01 0.49226E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03689 b2 = 0.06904 tlamba = -0.06311 rms of step length = 0.0000234442 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 3 F = -0.658680E+01 GRDMAX = 0.105329E-03 GNORM = 0.190173E-04 E-NONB E-ELE E-HBOND E-BOND -0.44101E+01 -0.20079E+02 0.00000E+00 0.38883E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59756E+01 0.49225E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03691 b2 = 0.06904 tlamba = -0.06309 rms of step length = 0.0000148015 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 4 F = -0.658680E+01 GRDMAX = 0.661602E-04 GNORM = 0.119845E-04 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20079E+02 0.00000E+00 0.38883E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59756E+01 0.49225E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03691 b2 = 0.06904 tlamba = -0.06309 rms of step length = 0.0000093420 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 5 F = -0.658680E+01 GRDMAX = 0.416175E-04 GNORM = 0.755639E-05 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20079E+02 0.00000E+00 0.38883E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59756E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03692 b2 = 0.06903 tlamba = -0.06308 rms of step length = 0.0000058950 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 6 F = -0.658680E+01 GRDMAX = 0.262037E-04 GNORM = 0.476538E-05 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20079E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59756E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03692 b2 = 0.06903 tlamba = -0.06308 rms of step length = 0.0000037193 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 7 F = -0.658680E+01 GRDMAX = 0.165086E-04 GNORM = 0.300548E-05 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20079E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03692 b2 = 0.06903 tlamba = -0.06308 rms of step length = 0.0000023464 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 8 F = -0.658680E+01 GRDMAX = 0.104047E-04 GNORM = 0.189558E-05 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03693 b2 = 0.06903 tlamba = -0.06307 rms of step length = 0.0000014802 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 9 F = -0.658680E+01 GRDMAX = 0.655931E-05 GNORM = 0.119558E-05 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03693 b2 = 0.06903 tlamba = -0.06307 rms of step length = 0.0000009337 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 10 F = -0.658680E+01 GRDMAX = 0.413579E-05 GNORM = 0.754074E-06 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03693 b2 = 0.06903 tlamba = -0.06307 rms of step length = 0.0000005889 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 11 F = -0.658680E+01 GRDMAX = 0.260799E-05 GNORM = 0.475611E-06 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03693 b2 = 0.06903 tlamba = -0.06307 rms of step length = 0.0000003715 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 12 F = -0.658680E+01 GRDMAX = 0.164469E-05 GNORM = 0.299979E-06 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03693 b2 = 0.06903 tlamba = -0.06307 rms of step length = 0.0000002343 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 13 F = -0.658680E+01 GRDMAX = 0.103725E-05 GNORM = 0.189204E-06 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03693 b2 = 0.06903 tlamba = -0.06307 rms of step length = 0.0000001478 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 14 F = -0.658680E+01 GRDMAX = 0.654177E-06 GNORM = 0.119335E-06 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.03693 b2 = 0.06903 tlamba = -0.06307 rms of step length = 0.0000000932 ene @step k-1 = -6.586798 ene @k = -6.586798 ***************** ***************** ***************** step = 15 F = -0.658680E+01 GRDMAX = 0.412588E-06 GNORM = 0.752675E-07 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 in savec point = 2 F i n a l R e s u l t s : ***************** ***************** ***************** step = 0 F = -0.658680E+01 GRDMAX = 0.412588E-06 GNORM = 0.752675E-07 E-NONB E-ELE E-HBOND E-BOND -0.44102E+01 -0.20078E+02 0.00000E+00 0.38882E+00 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10411E+01 0.59757E+01 0.49224E+01 0.55740E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 | cpu time = 0.09 seconds