; ------------------------------------------------------------------------------------------------------- ; GROMOS Topology for (4-(1,3-dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl)dimethylamine (N-DMBI) ; ------------------------------------------------------------------------------------------------------- ; ; If using this topology please cite : ; - L. Qiu, J. Liu, R. Alessandri, X. Qiu, M. Koopmans, R. W. A. Havenith, ; S. J. Marrink, R. C. Chiechi, L. J. A. Koster, and J. C. Hummelen, ; "Enhancing Doping Efficiency by Improving Host-Dopant Miscibility for ; Fullerene-Based n-Type Thermoelectrics", submitted, 2017 ; ; ------------------------------------------------------------------------------------------------------- ; [ moleculetype ] ; Name nrexcl DMBI 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass total_charge 1 HC 1 DMBI H14 1 0.098 1.0080 2 C 1 DMBI C15 1 -0.228 12.0110 3 HC 1 DMBI H12 1 0.098 1.0080 4 HC 1 DMBI H13 1 0.098 1.0080 5 NT 1 DMBI N1 2 -0.393 14.0067 6 C 1 DMBI C2 2 0.436 12.0110 7 HC 1 DMBI H21 2 -0.039 1.0080 8 C 1 DMBI C8 2 0.036 12.0110 9 C 1 DMBI C9 2 -0.184 12.0110 10 HC 1 DMBI H2 2 0.121 1.0080 11 C 1 DMBI C5 3 0.298 12.0110 12 C 1 DMBI C4 3 0.025 12.0110 13 HC 1 DMBI H1 3 0.100 1.0080 14 C 1 DMBI C3 3 -0.593 12.0110 15 HC 1 DMBI H6 3 0.319 1.0080 16 C 1 DMBI C1 4 -0.593 12.0110 17 HC 1 DMBI H7 4 0.319 1.0080 18 C 1 DMBI C7 4 0.025 12.0110 19 HC 1 DMBI H8 4 0.100 1.0080 20 C 1 DMBI C6 5 0.298 12.0110 21 NT 1 DMBI N2 5 -0.393 14.0067 22 C 1 DMBI C14 5 -0.228 12.0110 23 HC 1 DMBI H9 5 0.098 1.0080 24 HC 1 DMBI H10 5 0.098 1.0080 25 HC 1 DMBI H11 5 0.098 1.0080 26 C 1 DMBI C13 6 -0.184 12.0110 27 HC 1 DMBI H5 6 0.121 1.0080 28 C 1 DMBI C12 6 -0.259 12.0110 29 HC 1 DMBI H4 6 0.105 1.0080 30 C 1 DMBI C11 7 0.477 12.0110 31 C 1 DMBI C10 7 -0.259 12.0110 32 HC 1 DMBI H3 7 0.105 1.0080 33 NT 1 DMBI N3 7 -0.276 14.0067 34 C 1 DMBI C17 8 -0.207 12.0110 35 HC 1 DMBI H18 8 0.095 1.0080 36 HC 1 DMBI H19 8 0.095 1.0080 37 HC 1 DMBI H20 8 0.095 1.0080 38 C 1 DMBI C16 9 -0.207 12.0110 39 HC 1 DMBI H15 9 0.095 1.0080 40 HC 1 DMBI H16 9 0.095 1.0080 41 HC 1 DMBI H17 9 0.095 1.0080 ; total charge of the molecule: 0.000 [ bonds ] ; ai aj funct c0 c1 1 2 2 gb_3 2 3 2 gb_3 2 4 2 gb_3 2 5 2 gb_21 5 6 2 gb_21 5 11 2 gb_21 6 7 2 gb_3 6 8 2 gb_26 6 21 2 gb_21 8 9 2 gb_15 8 26 2 gb_15 9 10 2 gb_3 9 31 2 gb_15 11 12 2 gb_15 11 20 2 gb_15 12 13 2 gb_3 12 14 2 gb_15 14 15 2 gb_3 14 16 2 gb_15 16 17 2 gb_3 16 18 2 gb_15 18 19 2 gb_3 18 20 2 gb_15 20 21 2 gb_21 21 22 2 gb_21 22 23 2 gb_3 22 24 2 gb_3 22 25 2 gb_3 26 27 2 gb_3 26 28 2 gb_15 28 29 2 gb_3 28 30 2 gb_15 30 31 2 gb_15 30 33 2 gb_15 31 32 2 gb_3 33 34 2 gb_21 33 38 2 gb_21 34 35 2 gb_3 34 36 2 gb_3 34 37 2 gb_3 38 39 2 gb_3 38 40 2 gb_3 38 41 2 gb_3 [ pairs ] ; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp 1 6 1 1 11 1 2 7 1 2 8 1 2 12 1 2 20 1 2 21 1 3 6 1 3 11 1 4 6 1 4 11 1 5 9 1 5 13 1 5 14 1 5 18 1 5 22 1 5 26 1 6 10 1 6 12 1 6 18 1 6 23 1 6 24 1 6 25 1 6 27 1 6 28 1 6 31 1 7 9 1 7 11 1 7 20 1 7 22 1 7 26 1 8 22 1 8 29 1 8 32 1 9 21 1 9 27 1 9 33 1 10 26 1 10 30 1 10 32 1 11 15 1 11 19 1 11 22 1 12 17 1 12 21 1 13 15 1 13 16 1 13 20 1 14 19 1 15 17 1 15 18 1 16 21 1 17 19 1 17 20 1 18 22 1 19 21 1 20 23 1 20 24 1 20 25 1 21 26 1 26 33 1 27 29 1 27 30 1 28 32 1 28 34 1 28 38 1 29 31 1 29 33 1 30 35 1 30 36 1 30 37 1 30 39 1 30 40 1 30 41 1 31 34 1 31 38 1 32 33 1 34 39 1 34 40 1 34 41 1 35 38 1 36 38 1 37 38 1 [ angles ] ; ai aj ak funct angle fc 1 2 3 2 ga_11 ; HC-C-HC 1 2 4 2 ga_11 ; HC-C-HC 1 2 5 2 ga_11 ; HC-C-NT 3 2 4 2 ga_11 ; HC-C-HC 3 2 5 2 ga_11 ; HC-C-NT 4 2 5 2 ga_11 ; HC-C-NT 2 5 6 2 ga_21 ; C-NT-C 5 6 7 2 ga_11 ; HC-C-NT 5 6 8 2 ga_11 ; HC-C-NT 2 5 11 2 120.00 620.00 ; angle from QM; k_a (ga_21) (5-ring) 6 5 11 2 107.00 465.00 ; angle from QM; k_a (ga_7) (5-ring) 5 6 21 2 101.00 465.00 ; angle from QM; k_a (ga_7) (5-ring) 5 11 20 2 ga_7 ; C-C-NT (5-ring) 11 20 21 2 ga_7 ; C-C-NT (5-ring) 6 21 20 2 107.00 465.00 ; angle from QM; k_a (ga_7) (5-ring) 5 11 12 2 ga_37 ; 5-6 ring connection 18 20 21 2 ga_37 ; 5-6 ring connection 7 6 8 2 ga_11 ; HC-C-C 7 6 21 2 ga_11 ; HC-C-NT 8 6 21 2 ga_11 ; C-C-NT 6 8 9 2 ga_27 ; C-C-C (phenyl) 6 8 26 2 ga_27 ; C-C-C (phenyl) 9 8 26 2 ga_27 ; C-C-C (phenyl) 8 9 10 2 ga_25 ; C-C-HC (phenyl) 8 9 31 2 ga_27 ; C-C-C (phenyl) 10 9 31 2 ga_25 ; C-C-HC (phenyl) 12 11 20 2 ga_27 ; C-C-C (phenyl) 11 12 13 2 ga_25 ; C-C-HC (phenyl) 11 12 14 2 ga_27 ; C-C-C (phenyl) 13 12 14 2 ga_25 ; C-C-HC (phenyl) 12 14 15 2 ga_25 ; C-C-HC (phenyl) 12 14 16 2 ga_27 ; C-C-C (phenyl) 15 14 16 2 ga_25 ; C-C-HC (phenyl) 14 16 17 2 ga_25 ; C-C-HC (phenyl) 14 16 18 2 ga_27 ; C-C-C (phenyl) 17 16 18 2 ga_25 ; C-C-HC (phenyl) 16 18 19 2 ga_25 ; C-C-HC (phenyl) 16 18 20 2 ga_27 ; C-C-C (phenyl) 19 18 20 2 ga_25 ; C-C-HC (phenyl) 11 20 18 2 ga_27 ; C-C-C (phenyl) 6 21 22 2 ga_21 ; C-NT-C 20 21 22 2 120.00 620.00 ; angle from QM; k_a (ga_21) (5-ring) 21 22 23 2 ga_11 ; HC-C-NT 21 22 24 2 ga_11 ; HC-C-NT 21 22 25 2 ga_11 ; HC-C-NT 23 22 24 2 ga_11 ; HC-C-HC 23 22 25 2 ga_11 ; HC-C-HC 24 22 25 2 ga_11 ; HC-C-HC 8 26 27 2 ga_25 ; C-C-HC (phenyl) 8 26 28 2 ga_27 ; C-C-C (phenyl) 27 26 28 2 ga_25 ; C-C-HC (phenyl) 26 28 29 2 ga_25 ; C-C-HC (phenyl) 26 28 30 2 ga_27 ; C-C-C (phenyl) 29 28 30 2 ga_25 ; C-C-HC (phenyl) 28 30 31 2 ga_27 ; C-C-C (phenyl) 28 30 33 2 ga_27 ; C-C-C (phenyl) 31 30 33 2 ga_27 ; C-C-C (phenyl) 9 31 30 2 ga_27 ; C-C-C (phenyl) 9 31 32 2 ga_25 ; C-C-HC (phenyl) 30 31 32 2 ga_25 ; C-C-HC (phenyl) 30 33 34 2 ga_27 ; C-C-C (phenyl) 30 33 38 2 ga_27 ; C-C-C (phenyl) 34 33 38 2 ga_21 ; C-NT-C 33 34 35 2 ga_11 ; HC-C-NT 33 34 36 2 ga_11 ; HC-C-NT 33 34 37 2 ga_11 ; HC-C-NT 35 34 36 2 ga_11 ; HC-C-HC 35 34 37 2 ga_11 ; HC-C-HC 36 34 37 2 ga_11 ; HC-C-HC 33 38 39 2 ga_11 ; HC-C-NT 33 38 40 2 ga_11 ; HC-C-NT 33 38 41 2 ga_11 ; HC-C-NT 39 38 40 2 ga_11 ; HC-C-HC 39 38 41 2 ga_11 ; HC-C-HC 40 38 41 2 ga_11 ; HC-C-HC [ dihedrals ] ; GROMOS improper dihedrals ; ai aj ak al funct angle fc 16 14 18 17 2 0.00 167.36 ; phenyl 14 16 12 15 2 0.00 167.36 ; phenyl 12 14 11 13 2 0.00 167.36 ; phenyl 11 5 12 20 2 0.00 167.36 ; phenyl 20 21 11 18 2 0.00 167.36 ; phenyl 18 16 20 19 2 0.00 167.36 ; phenyl 8 6 9 26 2 0.00 167.36 ; phenyl 9 8 31 10 2 0.00 167.36 ; phenyl 31 9 30 32 2 0.00 167.36 ; phenyl 30 31 28 33 2 0.00 167.36 ; phenyl 28 30 26 29 2 0.00 167.36 ; phenyl 26 8 28 27 2 0.00 167.36 ; phenyl [ dihedrals ] ; ai aj ak al funct ph0 cp mult 3 2 5 6 1 180.00 1.00 6 ; HC-C-NT-C 11 5 6 21 1 0.00 3.77 6 ; C-NT-C-NT 6 5 11 12 1 180.00 33.50 2 ; C-C-NT-C 11 20 21 6 1 180.00 33.50 2 ; C-C-NT-C 5 6 8 9 1 180.00 1.00 6 ; NT-C-C-C 6 21 22 23 1 180.00 1.00 6 ; HC-C-NT-C 5 6 21 20 1 0.00 3.77 6 ; C-NT-C-NT ; 21 6 8 9 1 -63.89 6.55 2 ; QM (B3LYP/6-31G*) 21 6 8 9 1 52.49 0.92 4 ; QM (B3LYP/6-31G*) 21 6 8 9 1 -5.65 1.32 6 ; QM (B3LYP/6-31G*) ; 26 8 9 31 1 180.00 41.80 2 ; phenyl 9 8 26 28 1 180.00 41.80 2 ; phenyl 8 9 31 30 1 180.00 41.80 2 ; phenyl 20 11 12 14 1 180.00 41.80 2 ; phenyl 12 11 20 18 1 180.00 41.80 2 ; phenyl 11 12 14 16 1 180.00 41.80 2 ; phenyl 12 14 16 18 1 180.00 41.80 2 ; phenyl 14 16 18 20 1 180.00 41.80 2 ; phenyl 16 18 20 11 1 180.00 41.80 2 ; phenyl 8 26 28 30 1 180.00 41.80 2 ; phenyl 26 28 30 31 1 180.00 41.80 2 ; phenyl 28 30 31 9 1 180.00 41.80 2 ; phenyl 31 30 33 38 1 180.00 33.50 2 ; C-C-NT-C 30 33 34 35 1 180.00 1.00 6 ; C-NT-C-HC 30 33 38 39 1 180.00 1.00 6 ; C-NT-C-HC [ exclusions ] ; ai aj funct ; GROMOS 1-4 exclusions 8 11 8 20 8 30 9 28 11 16 12 18 14 20 26 31