; ; GROMOS-CKP DPPI(4,5)P (1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)). Thomas Piggot 2011 ; ; If you use this lipid topology please cite the following paper for the headgroup (I3P) parameters: ; ; Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study ; http://pubs.acs.org/doi/abs/10.1021/bi101743w ; ; and for the rest of the lipid parameters: ; ; Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study ; http://pubs.acs.org/doi/abs/10.1021/ct3003157 ; [ moleculetype ] ; Name nrexcl DPP2 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 CH1 1 DPP2 C1 1 0.232 13.019 ; qtot 0.232 2 OA 1 DPP2 OP11 1 -0.632 15.9994 ; qtot -0.4 3 P 1 DPP2 P1 1 1.7 30.9738 ; qtot 1.3 4 OM 1 DPP2 OP12 1 -0.8 15.9994 ; qtot 0.5 5 OM 1 DPP2 OP13 1 -0.8 15.9994 ; qtot -0.3 6 OA 1 DPP2 OP14 1 -0.7 15.9994 ; qtot -1 7 CH2 1 DPP2 C7 2 0.4 14.027 ; qtot -0.6 8 CH1 1 DPP2 C8 2 0.3 13.019 ; qtot -0.3 9 OE 1 DPP2 O9 2 -0.7 15.9994 ; qtot -1 10 CH0 1 DPP2 C10 2 0.7 12.011 ; qtot -0.3 11 O 1 DPP2 O11 2 -0.7 15.9994 ; qtot -1 12 CH2 1 DPP2 C12 3 0 14.027 ; qtot -1 13 CH2 1 DPP2 C13 3 0 14.027 ; qtot -1 14 CH2 1 DPP2 C14 4 0 14.027 ; qtot -1 15 CH2 1 DPP2 C15 4 0 14.027 ; qtot -1 16 CH2 1 DPP2 C16 5 0 14.027 ; qtot -1 17 CH2 1 DPP2 C17 5 0 14.027 ; qtot -1 18 CH2 1 DPP2 C18 6 0 14.027 ; qtot -1 19 CH2 1 DPP2 C19 6 0 14.027 ; qtot -1 20 CH2 1 DPP2 C20 7 0 14.027 ; qtot -1 21 CH2 1 DPP2 C21 7 0 14.027 ; qtot -1 22 CH2 1 DPP2 C22 8 0 14.027 ; qtot -1 23 CH2 1 DPP2 C23 8 0 14.027 ; qtot -1 24 CH2 1 DPP2 C24 9 0 14.027 ; qtot -1 25 CH2 1 DPP2 C25 9 0 14.027 ; qtot -1 26 CH3 1 DPP2 C26 10 0 15.035 ; qtot -1 27 CH2 1 DPP2 C27 11 0.5 14.027 ; qtot -0.5 28 OE 1 DPP2 O28 11 -0.7 15.9994 ; qtot -1.2 29 CH0 1 DPP2 C29 11 0.8 12.011 ; qtot -0.4 30 O 1 DPP2 O30 11 -0.6 15.9994 ; qtot -1 31 CH2 1 DPP2 C31 12 0 14.027 ; qtot -1 32 CH2 1 DPP2 C32 12 0 14.027 ; qtot -1 33 CH2 1 DPP2 C33 13 0 14.027 ; qtot -1 34 CH2 1 DPP2 C34 13 0 14.027 ; qtot -1 35 CH2 1 DPP2 C35 14 0 14.027 ; qtot -1 36 CH2 1 DPP2 C36 14 0 14.027 ; qtot -1 37 CH2 1 DPP2 C37 15 0 14.027 ; qtot -1 38 CH2 1 DPP2 C38 15 0 14.027 ; qtot -1 39 CH2 1 DPP2 C39 16 0 14.027 ; qtot -1 40 CH2 1 DPP2 C40 16 0 14.027 ; qtot -1 41 CH2 1 DPP2 C41 17 0 14.027 ; qtot -1 42 CH2 1 DPP2 C42 17 0 14.027 ; qtot -1 43 CH2 1 DPP2 C43 18 0 14.027 ; qtot -1 44 CH2 1 DPP2 C44 18 0 14.027 ; qtot -1 45 CH3 1 DPP2 C45 19 0 15.035 ; qtot -1 46 CH1 1 DPP2 C2 20 0.232 13.019 ; qtot -0.768 47 OA 1 DPP2 O2 20 -0.642 15.9994 ; qtot -1.41 48 H 1 DPP2 HO2 20 0.41 1.008 ; qtot -1 49 CH1 1 DPP2 C3 21 0.232 13.019 ; qtot -0.768 50 OA 1 DPP2 O3 21 -0.642 15.9994 ; qtot -1.41 51 H 1 DPP2 HO3 21 0.41 1.008 ; qtot -1 52 CH1 1 DPP2 C4 22 0.232 13.019 ; qtot -0.768 53 OA 1 DPP2 OP41 22 -0.825 15.9994 ; qtot -1.593 54 P 1 DPP2 P4 22 1.596 30.9738 ; qtot 0.003 55 OM 1 DPP2 OP42 22 -1.001 15.9994 ; qtot -0.998 56 OM 1 DPP2 OP43 22 -1.001 15.9994 ; qtot -1.999 57 OM 1 DPP2 OP44 22 -1.001 15.9994 ; qtot -3 58 CH1 1 DPP2 C5 23 0.232 13.019 ; qtot -2.768 59 OA 1 DPP2 OP51 23 -0.825 15.9994 ; qtot -3.593 60 P 1 DPP2 P5 23 1.596 30.9738 ; qtot -1.997 61 OM 1 DPP2 OP52 23 -1.001 15.9994 ; qtot -2.998 62 OM 1 DPP2 OP53 23 -1.001 15.9994 ; qtot -3.999 63 OM 1 DPP2 OP54 23 -1.001 15.9994 ; qtot -5 64 CH1 1 DPP2 C6 24 0.232 13.019 ; qtot -4.768 65 OA 1 DPP2 O6 24 -0.642 15.9994 ; qtot -5.41 66 H 1 DPP2 HO6 24 0.41 1.008 ; qtot -5 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_18 1 46 2 gb_26 1 64 2 gb_26 2 3 2 gb_28 3 4 2 gb_24 3 5 2 gb_24 3 6 2 gb_28 6 7 2 gb_18 7 8 2 gb_27 8 9 2 gb_18 8 27 2 gb_27 9 10 2 gb_10 10 11 2 gb_5 10 12 2 gb_23 12 13 2 gb_27 13 14 2 gb_27 14 15 2 gb_27 15 16 2 gb_27 16 17 2 gb_27 17 18 2 gb_27 18 19 2 gb_27 19 20 2 gb_27 20 21 2 gb_27 21 22 2 gb_27 22 23 2 gb_27 23 24 2 gb_27 24 25 2 gb_27 25 26 2 gb_27 27 28 2 gb_18 28 29 2 gb_10 29 30 2 gb_5 29 31 2 gb_23 31 32 2 gb_27 32 33 2 gb_27 33 34 2 gb_27 34 35 2 gb_27 35 36 2 gb_27 36 37 2 gb_27 37 38 2 gb_27 38 39 2 gb_27 39 40 2 gb_27 40 41 2 gb_27 41 42 2 gb_27 42 43 2 gb_27 43 44 2 gb_27 44 45 2 gb_27 46 47 2 gb_20 46 49 2 gb_26 47 48 2 gb_1 49 50 2 gb_20 49 52 2 gb_26 50 51 2 gb_1 52 53 2 gb_18 52 58 2 gb_26 53 54 2 gb_28 54 55 2 gb_24 54 56 2 gb_24 54 57 2 gb_24 58 59 2 gb_18 58 64 2 gb_26 59 60 2 gb_28 60 61 2 gb_24 60 62 2 gb_24 60 63 2 gb_24 64 65 2 gb_20 65 66 2 gb_1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 1 5 1 1 6 1 1 48 1 1 50 1 1 52 1 1 59 1 1 66 1 2 7 1 2 47 1 2 49 1 2 58 1 2 65 1 3 8 1 3 46 1 3 64 1 4 7 1 5 7 1 6 9 1 6 27 1 7 10 1 7 28 1 8 11 1 8 12 1 8 29 1 9 13 1 9 28 1 10 14 1 10 27 1 11 13 1 12 15 1 13 16 1 14 17 1 15 18 1 16 19 1 17 20 1 18 21 1 19 22 1 20 23 1 21 24 1 22 25 1 23 26 1 27 30 1 27 31 1 28 32 1 29 33 1 30 32 1 31 34 1 32 35 1 33 36 1 34 37 1 35 38 1 36 39 1 37 40 1 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 46 51 1 46 53 1 46 58 1 46 65 1 47 50 1 47 52 1 47 64 1 48 49 1 49 54 1 49 59 1 49 64 1 50 53 1 50 58 1 51 52 1 52 55 1 52 56 1 52 57 1 52 60 1 52 65 1 53 59 1 53 64 1 54 58 1 58 61 1 58 62 1 58 63 1 58 66 1 59 65 1 60 64 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 46 2 ga_9 2 1 64 2 ga_9 46 1 64 2 ga_8 1 2 3 2 ga_26 2 3 4 2 ga_14 2 3 5 2 ga_14 2 3 6 2 ga_5 4 3 5 2 ga_29 4 3 6 2 ga_14 5 3 6 2 ga_14 3 6 7 2 ga_26 6 7 8 2 ga_15 7 8 9 2 ga_13 7 8 27 2 ga_13 9 8 27 2 ga_13 8 9 10 2 ga_22 9 10 11 2 ga_31 9 10 12 2 ga_16 11 10 12 2 ga_35 10 12 13 2 ga_15 12 13 14 2 ga_15 13 14 15 2 ga_15 14 15 16 2 ga_15 15 16 17 2 ga_15 16 17 18 2 ga_15 17 18 19 2 ga_15 18 19 20 2 ga_15 19 20 21 2 ga_15 20 21 22 2 ga_15 21 22 23 2 ga_15 22 23 24 2 ga_15 23 24 25 2 ga_15 24 25 26 2 ga_15 8 27 28 2 ga_15 27 28 29 2 ga_22 28 29 30 2 ga_31 28 29 31 2 ga_16 30 29 31 2 ga_35 29 31 32 2 ga_15 31 32 33 2 ga_15 32 33 34 2 ga_15 33 34 35 2 ga_15 34 35 36 2 ga_15 35 36 37 2 ga_15 36 37 38 2 ga_15 37 38 39 2 ga_15 38 39 40 2 ga_15 39 40 41 2 ga_15 40 41 42 2 ga_15 41 42 43 2 ga_15 42 43 44 2 ga_15 43 44 45 2 ga_15 1 46 47 2 ga_9 1 46 49 2 ga_8 47 46 49 2 ga_9 46 47 48 2 ga_12 46 49 50 2 ga_9 46 49 52 2 ga_8 50 49 52 2 ga_9 49 50 51 2 ga_12 49 52 53 2 ga_9 49 52 58 2 ga_8 53 52 58 2 ga_9 52 53 54 2 ga_26 53 54 55 2 109.60 932.53 53 54 56 2 109.60 932.53 53 54 57 2 109.60 932.53 55 54 56 2 120.00 1338.88 55 54 57 2 120.00 1338.88 56 54 57 2 120.00 1338.88 52 58 59 2 ga_9 52 58 64 2 ga_8 59 58 64 2 ga_9 58 59 60 2 ga_26 59 60 61 2 109.60 932.53 59 60 62 2 109.60 932.53 59 60 63 2 109.60 932.53 61 60 62 2 120.00 1338.88 61 60 63 2 120.00 1338.88 62 60 63 2 120.00 1338.88 1 64 58 2 ga_8 1 64 65 2 ga_9 58 64 65 2 ga_9 64 65 66 2 ga_12 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 64 1 2 3 1 gd_30 2 1 46 47 1 gd_18 2 1 46 49 1 gd_17 64 1 46 47 1 gd_17 64 1 46 49 1 gd_34 2 1 64 58 1 gd_17 46 1 64 58 1 gd_34 46 1 64 65 1 gd_17 1 2 3 6 1 gd_20 1 2 3 6 1 gd_27 2 3 6 7 1 gd_20 2 3 6 7 1 gd_27 3 6 7 8 1 gd_29 6 7 8 27 1 gd_34 7 8 9 10 1 gd_29 7 8 27 28 1 gd_34 8 9 10 12 1 gd_13 9 10 12 13 1 gd_40 10 12 13 14 1 gd_34 12 13 14 15 1 gd_34 13 14 15 16 1 gd_34 14 15 16 17 1 gd_34 15 16 17 18 1 gd_34 16 17 18 19 1 gd_34 17 18 19 20 1 gd_34 18 19 20 21 1 gd_34 19 20 21 22 1 gd_34 20 21 22 23 1 gd_34 21 22 23 24 1 gd_34 22 23 24 25 1 gd_34 23 24 25 26 1 gd_34 8 27 28 29 1 gd_29 27 28 29 31 1 gd_13 28 29 31 32 1 gd_40 29 31 32 33 1 gd_34 31 32 33 34 1 gd_34 32 33 34 35 1 gd_34 33 34 35 36 1 gd_34 34 35 36 37 1 gd_34 35 36 37 38 1 gd_34 36 37 38 39 1 gd_34 37 38 39 40 1 gd_34 38 39 40 41 1 gd_34 39 40 41 42 1 gd_34 40 41 42 43 1 gd_34 41 42 43 44 1 gd_34 42 43 44 45 1 gd_34 1 46 47 48 1 gd_30 1 46 49 50 1 gd_17 1 46 49 52 1 gd_34 47 46 49 50 1 gd_18 47 46 49 52 1 gd_17 46 49 50 51 1 gd_30 46 49 52 53 1 gd_17 46 49 52 58 1 gd_34 50 49 52 58 1 gd_17 49 52 53 54 1 gd_30 49 52 58 59 1 gd_17 49 52 58 64 1 gd_34 53 52 58 59 1 gd_18 53 52 58 64 1 gd_17 52 53 54 55 1 gd_22 52 58 59 60 1 gd_30 52 58 64 1 1 gd_34 52 58 64 65 1 gd_17 59 58 64 1 1 gd_17 59 58 64 65 1 gd_18 58 59 60 61 1 gd_22 58 64 65 66 1 gd_30 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 1 64 2 46 2 gi_2 1 58 65 64 2 gi_2 7 27 9 8 2 gi_2 10 9 12 11 2 gi_1 29 28 31 30 2 gi_1 46 1 47 49 2 gi_2 49 46 50 52 2 gi_2 52 53 49 58 2 gi_2 58 52 59 64 2 gi_2