******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* langevin modes for N-methyl acetamide ntrun maxcyc ibelly drms 5 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 eta = 0.90 cp ioseen = 0 | INFO: Old style PARM file read PARM file has the title: Alanine dipeptide with united atom force field Total memory required : 12411 real words Total memory required : 4669 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 ***************** ***************** ***************** 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 expfile is not present. Hydrodynamic radius of 0.7700 angs. is used for all atoms except hydrogen, where max. value is 0.2 | Time to set up A matrix: 0.0003 | Time to diagonalize A matrix: 0.0106 There are 20 real modes Coordinate origin is now the molecular center of mass | Time to normalize, sort, mass weight: 0.0014 | cpu time = 0.00 seconds