bonds for dihedral angle span over more than one unit cell [[2 0 1 2]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[1 0 2 1]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[0 1 2 0]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[5 3 4 5]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[4 3 5 4]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[3 4 5 3]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[2 0 1 2]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[1 0 2 1]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[0 1 2 0]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[5 3 4 5]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[4 3 5 4]] will not be taken into account in the further analysis bonds for dihedral angle span over more than one unit cell [[3 4 5 3]] will not be taken into account in the further analysis ************************************************ * JEDI ANALYSIS * * Judgement of Energy DIstribution * ************************************************ Strain Energy (kcal/mol) Deviation (%) Geometries 8.39570973 - Red. Int. Modes 7.81177232 -6.96 RIM No. RIM type indices delta_q (au) Percentage Energy (kcal/mol) 1 bond C0 C1 -0.0839346 7.1 0.5580494 2 bond C0 C2 -0.0834985 7.1 0.5536606 3 bond C0 C4 -0.0950863 10.0 0.7813246 4 bond C0 H6 -0.0574223 4.6 0.3566089 5 bond C1 C2 -0.0839347 7.1 0.5580652 6 bond C1 C3 -0.0939587 9.8 0.7682324 7 bond C1 H7 -0.0575117 4.6 0.3574720 8 bond C2 C5 -0.0950863 10.0 0.7813246 9 bond C2 H8 -0.0574196 4.6 0.3565709 10 bond C3 C4 -0.0839347 7.1 0.5580652 11 bond C3 C5 -0.0839346 7.1 0.5580494 12 bond C3 H9 -0.0575117 4.6 0.3574720 13 bond C4 C5 -0.0834985 7.1 0.5536606 14 bond C4 H10 -0.0574196 4.6 0.3565709 15 bond C5 H11 -0.0574223 4.6 0.3566089 16 bond angle C0 C1 C2 0.0001805 0.0 0.0000013 17 bond angle C0 C1 C3 -0.0001324 0.0 0.0000009 18 bond angle C0 C1 H7 -0.0007232 0.0 0.0000004 19 bond angle C0 C2 C1 -0.0000899 0.0 0.0000003 20 bond angle C0 C2 H8 -0.0007409 -0.0 -0.0000041 21 bond angle C0 C2 C5 -0.0000494 0.0 0.0000000 22 bond angle C0 C4 H10 0.0005033 -0.0 -0.0000048 23 bond angle C0 C4 C3 0.0002715 0.0 0.0000021 24 bond angle C0 C4 C5 -0.0000494 0.0 0.0000000 25 bond angle C1 C0 C2 -0.0000905 0.0 0.0000003 26 bond angle C1 C0 C4 0.0001321 0.0 0.0000009 27 bond angle C1 C0 H6 -0.0001181 -0.0 -0.0000005 28 bond angle C1 C2 H8 -0.0001798 -0.0 -0.0000008 29 bond angle C1 C2 C5 0.0002715 0.0 0.0000021 30 bond angle C1 C3 H9 0.0011907 0.0 0.0000082 31 bond angle C1 C3 C4 -0.0002711 0.0 0.0000021 32 bond angle C1 C3 C5 -0.0001324 0.0 0.0000009 33 bond angle C2 C0 C4 0.0000495 0.0 0.0000000 34 bond angle C2 C0 H6 -0.0006870 -0.0 -0.0000041 35 bond angle C2 C1 H7 -0.0008224 0.0 0.0000007 36 bond angle C2 C1 C3 -0.0002711 0.0 0.0000021 37 bond angle C2 C5 C4 0.0000495 0.0 0.0000000 38 bond angle C2 C5 C3 0.0001321 0.0 0.0000009 39 bond angle C2 C5 H11 0.0004512 -0.0 -0.0000045 40 bond angle C3 C1 H7 0.0011907 0.0 0.0000082 41 bond angle C3 C4 H10 -0.0001798 -0.0 -0.0000008 42 bond angle C3 C4 C5 -0.0000899 0.0 0.0000003 43 bond angle C3 C5 H11 -0.0001181 -0.0 -0.0000005 44 bond angle C3 C5 C4 -0.0000905 0.0 0.0000003 45 bond angle C4 C0 H6 0.0004512 -0.0 -0.0000045 46 bond angle C4 C3 H9 -0.0008224 0.0 0.0000007 47 bond angle C4 C3 C5 0.0001805 0.0 0.0000013 48 bond angle C4 C5 H11 -0.0006870 -0.0 -0.0000041 49 bond angle C5 C2 H8 0.0005033 -0.0 -0.0000048 50 bond angle C5 C3 H9 -0.0007232 0.0 0.0000004 51 bond angle C5 C4 H10 -0.0007409 -0.0 -0.0000041 52 dihedral C2 C0 C1 C3 0.0002367 0.0 0.0000012 53 dihedral C2 C0 C1 H7 -0.0008124 -0.0 -0.0000028 54 dihedral C4 C0 C1 C2 -0.0000192 0.0 0.0000001 55 dihedral C4 C0 C1 C3 0.0002175 0.0 0.0000004 56 dihedral C4 C0 C1 H7 -0.0008315 -0.0 -0.0000003 57 dihedral H6 C0 C1 C2 0.0009324 -0.0 -0.0000043 58 dihedral H6 C0 C1 C3 0.0011691 0.0 0.0000005 59 dihedral H6 C0 C1 H7 0.0001201 -0.0 -0.0000001 60 dihedral C1 C0 C2 C5 0.0003421 0.0 0.0000032 61 dihedral C1 C0 C2 H8 0.0001341 -0.0 -0.0000003 62 dihedral C4 C0 C2 C1 -0.0001239 0.0 0.0000009 63 dihedral C4 C0 C2 C5 0.0002182 0.0 0.0000005 64 dihedral C4 C0 C2 H8 0.0000102 -0.0 -0.0000001 65 dihedral H6 C0 C2 C1 -0.0000649 -0.0 -0.0000002 66 dihedral H6 C0 C2 C5 0.0002772 0.0 0.0000033 67 dihedral H6 C0 C2 H8 0.0000692 -0.0 -0.0000000 68 dihedral C1 C0 C4 C3 -0.0002220 0.0 0.0000005 69 dihedral C1 C0 C4 C5 -0.0001321 -0.0 -0.0000002 70 dihedral C1 C0 C4 H10 0.0007123 0.0 0.0000045 71 dihedral C2 C0 C4 C3 -0.0003126 0.0 0.0000018 72 dihedral C2 C0 C4 C5 -0.0002226 0.0 0.0000005 73 dihedral C2 C0 C4 H10 0.0006218 0.0 0.0000016 74 dihedral H6 C0 C4 C3 -0.0009438 0.0 0.0000076 75 dihedral H6 C0 C4 C5 -0.0008538 0.0 0.0000038 76 dihedral H6 C0 C4 H10 -0.0000094 -0.0 -0.0000000 77 dihedral C0 C1 C2 C5 0.0002139 0.0 0.0000011 78 dihedral C0 C1 C2 H8 -0.0009899 -0.0 -0.0000040 79 dihedral C3 C1 C2 C0 0.0000036 -0.0 -0.0000000 80 dihedral C3 C1 C2 C5 0.0002175 0.0 0.0000004 81 dihedral C3 C1 C2 H8 -0.0009862 -0.0 -0.0000009 82 dihedral H7 C1 C2 C0 0.0006613 -0.0 -0.0000026 83 dihedral H7 C1 C2 C5 0.0008751 0.0 0.0000010 84 dihedral H7 C1 C2 H8 -0.0003286 -0.0 -0.0000000 85 dihedral C0 C1 C3 C4 -0.0002220 0.0 0.0000005 86 dihedral C0 C1 C3 C5 -0.0000415 -0.0 -0.0000002 87 dihedral C0 C1 C3 H9 0.0001008 0.0 0.0000003 88 dihedral C2 C1 C3 C4 -0.0004026 0.0 0.0000038 89 dihedral C2 C1 C3 C5 -0.0002220 0.0 0.0000005 90 dihedral C2 C1 C3 H9 -0.0000798 0.0 0.0000004 91 dihedral H7 C1 C3 C4 -0.0000798 0.0 0.0000004 92 dihedral H7 C1 C3 C5 0.0001008 0.0 0.0000003 93 dihedral H7 C1 C3 H9 0.0002431 0.0 0.0000001 94 dihedral C0 C2 C5 C3 -0.0001321 -0.0 -0.0000002 95 dihedral C0 C2 C5 C4 -0.0002226 0.0 0.0000005 96 dihedral C0 C2 C5 H11 -0.0008538 0.0 0.0000038 97 dihedral C1 C2 C5 C3 -0.0002220 0.0 0.0000005 98 dihedral C1 C2 C5 C4 -0.0003126 0.0 0.0000018 99 dihedral C1 C2 C5 H11 -0.0009438 0.0 0.0000076 100 dihedral H8 C2 C5 C3 0.0007123 0.0 0.0000045 101 dihedral H8 C2 C5 C4 0.0006218 0.0 0.0000016 102 dihedral H8 C2 C5 H11 -0.0000094 -0.0 -0.0000000 103 dihedral C1 C3 C4 C0 0.0002175 0.0 0.0000004 104 dihedral C1 C3 C4 C5 0.0000036 -0.0 -0.0000000 105 dihedral C1 C3 C4 H10 -0.0009862 -0.0 -0.0000009 106 dihedral C5 C3 C4 C0 0.0002139 0.0 0.0000011 107 dihedral C5 C3 C4 H10 -0.0009899 -0.0 -0.0000040 108 dihedral H9 C3 C4 C0 0.0008751 0.0 0.0000010 109 dihedral H9 C3 C4 C5 0.0006613 -0.0 -0.0000026 110 dihedral H9 C3 C4 H10 -0.0003286 -0.0 -0.0000000 111 dihedral C1 C3 C5 C2 0.0002175 0.0 0.0000004 112 dihedral C1 C3 C5 C4 0.0002367 0.0 0.0000012 113 dihedral C1 C3 C5 H11 0.0011691 0.0 0.0000005 114 dihedral C4 C3 C5 C2 -0.0000192 0.0 0.0000001 115 dihedral C4 C3 C5 H11 0.0009324 -0.0 -0.0000043 116 dihedral H9 C3 C5 C2 -0.0008315 -0.0 -0.0000003 117 dihedral H9 C3 C5 C4 -0.0008124 -0.0 -0.0000028 118 dihedral H9 C3 C5 H11 0.0001201 -0.0 -0.0000001 119 dihedral C0 C4 C5 C2 0.0002182 0.0 0.0000005 120 dihedral C0 C4 C5 C3 0.0003421 0.0 0.0000032 121 dihedral C0 C4 C5 H11 0.0002772 0.0 0.0000033 122 dihedral C3 C4 C5 C2 -0.0001239 0.0 0.0000009 123 dihedral C3 C4 C5 H11 -0.0000649 -0.0 -0.0000002 124 dihedral H10 C4 C5 C2 0.0000102 -0.0 -0.0000001 125 dihedral H10 C4 C5 C3 0.0001341 -0.0 -0.0000003 126 dihedral H10 C4 C5 H11 0.0000692 -0.0 -0.0000000 "RRRRRRRRRRR!" (Chewbacca) Creating tcl scripts for generating color-coded structures in VMD... Processing bond lengths... Maximum energy in a bond length: 10.00% Total energy in the bond lengths: 100.00% Processing bond angles... Maximum energy in a bond angle: 0.00% Total energy in the bond angles: 0.00% Processing dihedral angles... Maximum energy in a dihedral angle: 0.00% Total energy in the dihedral angles: 0.00% Adding all energies for the stretch, bending and torsion of the bond with maximum strain... Maximum energy in bond between atoms 0 and 4: 0.781 kcal/mol.