******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374431E+02 GRDMAX = 0.204214E+01 GNORM = 0.428163E+00 E-NONB E-ELE E-HBOND E-BOND -0.65413E+01 0.78045E+01 0.00000E+00 0.14271E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10713E+02 0.30896E+02 0.16569E+02 -0.23426E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.42816265763232886 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374390E+02 GRDMAX = 0.199814E+01 GNORM = 0.427905E+00 E-NONB E-ELE E-HBOND E-BOND -0.65538E+01 0.78188E+01 0.00000E+00 0.14328E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10715E+02 0.30845E+02 0.16603E+02 -0.23421E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.42790527093411396 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374336E+02 GRDMAX = 0.195314E+01 GNORM = 0.428013E+00 E-NONB E-ELE E-HBOND E-BOND -0.65745E+01 0.78361E+01 0.00000E+00 0.14382E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10721E+02 0.30788E+02 0.16641E+02 -0.23416E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.4280132730826679 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374336E+02 GRDMAX = 0.201998E+01 GNORM = 0.428092E+00 E-NONB E-ELE E-HBOND E-BOND -0.65717E+01 0.78397E+01 0.00000E+00 0.14399E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10717E+02 0.30779E+02 0.16645E+02 -0.23416E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.42809223230730387 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374376E+02 GRDMAX = 0.198538E+01 GNORM = 0.428060E+00 E-NONB E-ELE E-HBOND E-BOND -0.65614E+01 0.78210E+01 0.00000E+00 0.14341E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10719E+02 0.30833E+02 0.16612E+02 -0.23419E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.42806020475687684 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374346E+02 GRDMAX = 0.195300E+01 GNORM = 0.428080E+00 E-NONB E-ELE E-HBOND E-BOND -0.65693E+01 0.78278E+01 0.00000E+00 0.14365E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10720E+02 0.30808E+02 0.16629E+02 -0.23417E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.4280801018526579 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374345E+02 GRDMAX = 0.193125E+01 GNORM = 0.428153E+00 E-NONB E-ELE E-HBOND E-BOND -0.65746E+01 0.78429E+01 0.00000E+00 0.14407E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10721E+02 0.30770E+02 0.16650E+02 -0.23415E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.42815296329740504 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374378E+02 GRDMAX = 0.191271E+01 GNORM = 0.428141E+00 E-NONB E-ELE E-HBOND E-BOND -0.65534E+01 0.78256E+01 0.00000E+00 0.14354E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10719E+02 0.30817E+02 0.16615E+02 -0.23420E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.428141074122869 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374352E+02 GRDMAX = 0.192023E+01 GNORM = 0.428087E+00 E-NONB E-ELE E-HBOND E-BOND -0.65772E+01 0.78371E+01 0.00000E+00 0.14385E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10721E+02 0.30790E+02 0.16642E+02 -0.23416E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.42808700174298936 This is greater than the requested maximum: 0.01 ******************************************************* Initiate the NMODE module of AMBER 8 ******************************************************* File generated by MMPBSA.py ntrun maxcyc ibelly drms 1 100 0 0.10E-01 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 nvect = 0 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/11 Time = 11:12:24 PARM file has the title: Total memory required : 48771 real words Total memory required : 8850 integer words Total memory required : 180 4-character words Maximum nonbond pairs 1652 Duplicated 0 dihedrals Duplicated 0 dihedrals Getting coordinates from file with title: Number of non-bonded pairs = 1364 Number of H-bonded pairs = 0 ***************** ***************** ***************** step = 0 F = 0.374349E+02 GRDMAX = 0.195507E+01 GNORM = 0.428118E+00 E-NONB E-ELE E-HBOND E-BOND -0.65651E+01 0.78323E+01 0.00000E+00 0.14371E+01 E-ANGLE E-DIHED E-NB14 E-EEL14 0.10720E+02 0.30799E+02 0.16629E+02 -0.23418E+02 E-POL E-3BOD 0.00000E+00 0.00000E+00 Root-mean-square gradient of input coords is 0.4281183951692023 This is greater than the requested maximum: 0.01