******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* Newton-Raphson minimization for N-methyl acetamide ntrun maxcyc ibelly drms 4 40 0 0.10E-03 rcut scnb scee dielc idiel 95.00000 8.00000 2.00000 1.00000 0 nsave dfpred bdwnhl smx emx alpha ndiag 20 0.10000 0.10000 0.08000 0.30000 0.80000 2 ipol = 0 i3bod = 0 nvect = 10 | INFO: Old style PARM file read PARM file has the title: Alanine dipeptide with united atom force field Total memory required : 2247 real words Total memory required : 4597 integer words Total memory required : 44 4-character words Maximum nonbond pairs 65 Duplicated 2 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Alanine dipeptide with united atom force field Number of non-bonded pairs = 24 Number of H-bonded pairs = 2 Bad bond: 2 3 0.16813E+01 0.12290E+01 0.57000E+03 0.11662E+03 ***************** ***************** ***************** step = 0 F = 0.139360E+03 GRDMAX = 0.463034E+03 GNORM = 0.131240E+03 E-NONB E-ELE E-HBOND E-BOND -0.10466E+01 -0.22654E+02 -0.40461E+00 0.13078E+03 E-ANGLE E-DIHED E-NB14 E-EEL14 0.18368E+02 0.71749E+00 0.17507E+01 0.11853E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Coordinate origin is now the molecular center of mass b1 = -139.28600 b2 = -0.84146 tlamba = -139.38600 rms of step length = 7.1975267749 Bad bond: 2 3 0.16786E+01 0.12290E+01 0.57000E+03 0.11520E+03 ene @step k-1 = 139.360377 ene @k = 128.620225 Bad bond: 2 3 0.16786E+01 0.12290E+01 0.57000E+03 0.11520E+03 ***************** ***************** ***************** step = 1 F = 0.128620E+03 GRDMAX = 0.460729E+03 GNORM = 0.124850E+03 E-NONB E-ELE E-HBOND E-BOND -0.10486E+01 -0.23356E+02 -0.46691E+00 0.11826E+03 E-ANGLE E-DIHED E-NB14 E-EEL14 0.17518E+02 0.40550E+01 0.16669E+01 0.11992E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.45991 b2 = 0.20317 tlamba = -0.55991 rms of step length = 0.5788048104 ene @step k-1 = 128.620225 ene @k = 90.161685 ***************** ***************** ***************** step = 2 F = 0.901617E+02 GRDMAX = 0.393811E+03 GNORM = 0.107089E+03 E-NONB E-ELE E-HBOND E-BOND -0.10623E+01 -0.25049E+02 -0.45720E+00 0.88878E+02 E-ANGLE E-DIHED E-NB14 E-EEL14 0.12027E+02 0.20224E+01 0.15389E+01 0.12264E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = -0.24099 b2 = 0.48443 tlamba = -0.34099 rms of step length = 0.0954383423 ene @step k-1 = 90.161685 ene @k = -7.468022 ***************** ***************** ***************** step = 3 F = -0.746802E+01 GRDMAX = 0.732471E+02 GNORM = 0.183526E+02 E-NONB E-ELE E-HBOND E-BOND -0.10990E+01 -0.25104E+02 -0.44056E+00 0.25555E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.37562E+01 0.60278E+00 0.10421E+01 0.11219E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.24600 b2 = 0.83679 tlamba = 0.00000 rms of step length = 0.0498219460 ene @step k-1 = -7.468022 ene @k = -12.917329 ***************** ***************** ***************** step = 4 F = -0.129173E+02 GRDMAX = 0.106299E+02 GNORM = 0.254010E+01 E-NONB E-ELE E-HBOND E-BOND -0.10013E+01 -0.24522E+02 -0.49184E+00 0.70150E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.14336E+01 0.93915E-01 0.97842E+00 0.10521E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.16396 b2 = 0.60436 tlamba = 0.00000 rms of step length = 0.0308439411 ene @step k-1 = -12.917329 ene @k = -13.273704 ***************** ***************** ***************** step = 5 F = -0.132737E+02 GRDMAX = 0.175541E+01 GNORM = 0.561944E+00 E-NONB E-ELE E-HBOND E-BOND -0.92975E+00 -0.23899E+02 -0.49672E+00 0.26508E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.89021E+00 0.83108E-01 0.91456E+00 0.10138E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.13866 b2 = 0.49169 tlamba = 0.00000 rms of step length = 0.0152177149 ene @step k-1 = -13.273704 ene @k = -13.293499 ***************** ***************** ***************** step = 6 F = -0.132935E+02 GRDMAX = 0.280678E+00 GNORM = 0.997090E-01 E-NONB E-ELE E-HBOND E-BOND -0.94262E+00 -0.23613E+02 -0.48541E+00 0.25704E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.76535E+00 0.90598E-01 0.87717E+00 0.99885E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.11058 b2 = 0.42573 tlamba = 0.00000 rms of step length = 0.0051827584 ene @step k-1 = -13.293499 ene @k = -13.294467 ***************** ***************** ***************** step = 7 F = -0.132945E+02 GRDMAX = 0.229004E-01 GNORM = 0.104739E-01 E-NONB E-ELE E-HBOND E-BOND -0.94920E+00 -0.23554E+02 -0.48192E+00 0.26845E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.74280E+00 0.94004E-01 0.86774E+00 0.99588E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 b1 = 0.10203 b2 = 0.40913 tlamba = 0.00000 rms of step length = 0.0004625349 ene @step k-1 = -13.294467 ene @k = -13.294474 ***************** ***************** ***************** step = 8 F = -0.132945E+02 GRDMAX = 0.178723E-03 GNORM = 0.818201E-04 E-NONB E-ELE E-HBOND E-BOND -0.94983E+00 -0.23550E+02 -0.48166E+00 0.27026E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.74138E+00 0.94367E-01 0.86709E+00 0.99568E+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 = -0.132945E+02 GRDMAX = 0.178723E-03 GNORM = 0.818201E-04 E-NONB E-ELE E-HBOND E-BOND -0.94983E+00 -0.23550E+02 -0.48166E+00 0.27026E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.74138E+00 0.94367E-01 0.86709E+00 0.99568E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 | cpu time = 0.04 seconds