******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* normal modes for N-methyl acetamide ntrun maxcyc ibelly drms 1 1 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 1.10000 0.08000 0.30000 0.80000 2 ipol = 0 i3bod = 0 idecomp = 0 nvect = 36 | INFO: Old style PARM file read PARM file has the title: Alanine dipeptide with united atom force field Total memory required : 2769 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 ----- READING GROUP 1; TITLE: group title GROUP 1 HAS HARMONIC CONSTRAINTS 1.00000 GRP 1 RES 2 TO 2 Number of atoms in this group = 6 ----- END OF GROUP READ ----- Getting coordinates from file with title: Alanine dipeptide with united atom force field Getting reference coordinates from file with title: Alanine dipeptide with united atom force field Number of non-bonded pairs = 24 Number of H-bonded pairs = 2 ***************** ***************** ***************** step = 0 F = -0.132945E+02 GRDMAX = 0.927477E-04 GNORM = 0.348423E-04 E-NONB E-ELE E-HBOND E-BOND -0.94984E+00 -0.23550E+02 -0.48166E+00 0.27028E-01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.74137E+00 0.94371E-01 0.86708E+00 0.99568E+01 E-POL E-3BOD 0.00000E+00 0.00000E+00 | lwork = 324; best value would be 1224. | Time for diagonalization: 0.00 ******************* - Thermochemistry - ******************* temperature 298.150 kelvin pressure 1.00000 atm molecular mass (principal isotopes) 144.16600 amu principal moments of inertia (nuclei only) in amu-A**2: 155.27 730.37 822.51 rotational symmetry number 1. Warning-- assumption of classical behavior for rotation may cause significant error rotational temperatures (kelvin) 0.15622 0.03321 0.02949 zero point vibrational energy 164771.0 (joules/mol) 39.35545 (kcal/mol) 0.0627567 (hartree/particle) Warning-- 13 vibrations have low frequencies and may represent hindered internal rotations. The contributions printed below assume that these really are vibrations. freq. E Cv S cm**-1 kcal/mol cal/mol-kelvin cal/mol-kelvin -------------------------------------------------------------------------------- Total 45.412 32.607 98.391 translational 0.888 2.979 40.781 rotational 0.888 2.979 29.811 vibrational 43.636 26.649 27.800 1 15.066 2 18.187 3 27.064 4 27.723 5 30.017 6 31.079 7 43.492 0.594 1.979 5.088 8 76.253 0.599 1.964 3.981 9 98.710 0.603 1.949 3.476 10 142.996 0.615 1.909 2.760 11 167.471 0.624 1.881 2.461 12 225.375 0.649 1.801 1.913 13 268.165 0.673 1.730 1.606 14 327.497 0.711 1.619 1.270 15 354.968 0.730 1.563 1.142 16 420.291 0.783 1.425 0.889 17 539.329 0.894 1.161 0.566 18 588.068 0.945 1.056 0.470 19 622.361 0.982 0.983 0.412 20 641.037 1.003 0.945 0.383 21 681.497 1.050 0.864 0.328 22 756.051 1.139 0.724 0.245 23 774.868 1.162 0.692 0.228 24 842.140 1.246 0.582 0.175 25 938.926 1.371 0.448 0.119 26 1021.122 1.481 0.354 0.086 27 1057.372 1.530 0.318 0.074 28 1161.707 1.673 0.230 0.048 29 1281.781 1.840 0.157 0.029 30 1333.012 1.912 0.132 0.024 31 1586.188 2.270 0.055 0.008 32 1603.799 2.295 0.052 0.008 33 1674.272 2.395 0.040 0.006 34 1682.395 2.407 0.039 0.005 35 3304.422 4.724 0.000 0.000 36 3312.296 4.735 0.000 0.000 | cpu time = 0.00 seconds