******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by mm_pbsa.pl ntrun maxcyc ibelly drms 1 100 0 0.10E-02 rcut scnb scee dielc idiel 99.00000 2.00000 2.00000 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 = 0 Binary format used for input coords. | New format PARM file being parsed. | Version = 1.000 Date = 03/07/11 Time = 21:10:07 PARM file has the title: Total memory required : 46550462 real words Total memory required : 1840818 integer words Total memory required : 5699 4-character words Maximum nonbond pairs 1719584 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1709542 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = -0.194033E+03 GRDMAX = 0.250837E+01 GNORM = 0.388122E+00 E-NONB E-ELE E-HBOND E-BOND -0.10720E+04 -0.10102E+04 0.00000E+00 0.31658E+02 E-ANGLE E-DIHED E-NB14 E-EEL14 0.17631E+03 0.10805E+04 0.37692E+03 0.22273E+03 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.388121768343034 This is greater than the requested maximum: 1.000000000000000E-003