; ; GROMOS-CKP POPE. Thomas Piggot 2011 ; ; If you use this topology please read and cite: ; ; Electroporation of the E. coli and S. aureus Membranes: Molecular Dynamics Simulations of Complex Bacterial Membranes ; http://pubs.acs.org/doi/abs/10.1021/jp207013v ; [ moleculetype ] ; Name nrexcl POPE 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 H 1 POPE H1 1 0.4 1.008 ; qtot 0.4 2 H 1 POPE H2 1 0.4 1.008 ; qtot 0.8 3 H 1 POPE H3 1 0.4 1.008 ; qtot 1.2 4 NL 1 POPE N4 1 -0.5 14.0067 ; qtot 0.7 5 CH2 1 POPE C5 1 0.3 14.027 ; qtot 1 6 CH2 1 POPE C6 2 0.4 14.027 ; qtot 1.4 7 OA 1 POPE O7 2 -0.8 15.9994 ; qtot 0.6 8 P 1 POPE P8 2 1.7 30.9738 ; qtot 2.3 9 OM 1 POPE O9 2 -0.8 15.9994 ; qtot 1.5 10 OM 1 POPE O10 2 -0.8 15.9994 ; qtot 0.7 11 OA 1 POPE O11 2 -0.7 15.9994 ; qtot 0 12 CH2 1 POPE C12 3 0.4 14.027 ; qtot 0.4 13 CH1 1 POPE C13 3 0.3 13.019 ; qtot 0.7 14 OE 1 POPE O14 3 -0.7 15.9994 ; qtot 0 15 CH0 1 POPE C15 3 0.7 12.011 ; qtot 0.7 16 O 1 POPE O16 3 -0.7 15.9994 ; qtot 0 17 CH2 1 POPE C17 4 0 14.027 ; qtot 0 18 CH2 1 POPE C18 4 0 14.027 ; qtot 0 19 CH2 1 POPE C19 5 0 14.027 ; qtot 0 20 CH2 1 POPE C20 5 0 14.027 ; qtot 0 21 CH2 1 POPE C21 6 0 14.027 ; qtot 0 22 CH2 1 POPE C22 6 0 14.027 ; qtot 0 23 CH2 1 POPE C23 7 0 14.027 ; qtot 0 24 CR1 1 POPE C24 7 0 13.019 ; qtot 0 25 CR1 1 POPE C25 8 0 13.019 ; qtot 0 26 CH2 1 POPE C26 8 0 14.027 ; qtot 0 27 CH2 1 POPE C27 9 0 14.027 ; qtot 0 28 CH2 1 POPE C28 9 0 14.027 ; qtot 0 29 CH2 1 POPE C29 10 0 14.027 ; qtot 0 30 CH2 1 POPE C30 10 0 14.027 ; qtot 0 31 CH2 1 POPE C31 11 0 14.027 ; qtot 0 32 CH2 1 POPE CA1 11 0 14.027 ; qtot 0 33 CH3 1 POPE CA2 12 0 15.035 ; qtot 0 34 CH2 1 POPE C32 13 0.5 14.027 ; qtot 0.5 35 OE 1 POPE O33 13 -0.7 15.9994 ; qtot -0.2 36 CH0 1 POPE C34 13 0.8 12.011 ; qtot 0.6 37 O 1 POPE O35 13 -0.6 15.9994 ; qtot 0 38 CH2 1 POPE C36 14 0 14.027 ; qtot 0 39 CH2 1 POPE C37 14 0 14.027 ; qtot 0 40 CH2 1 POPE C38 15 0 14.027 ; qtot 0 41 CH2 1 POPE C39 15 0 14.027 ; qtot 0 42 CH2 1 POPE C40 16 0 14.027 ; qtot 0 43 CH2 1 POPE C41 16 0 14.027 ; qtot 0 44 CH2 1 POPE C42 17 0 14.027 ; qtot 0 45 CH2 1 POPE C43 17 0 14.027 ; qtot 0 46 CH2 1 POPE C44 18 0 14.027 ; qtot 0 47 CH2 1 POPE C45 18 0 14.027 ; qtot 0 48 CH2 1 POPE C46 19 0 14.027 ; qtot 0 49 CH2 1 POPE C47 19 0 14.027 ; qtot 0 50 CH2 1 POPE C48 20 0 14.027 ; qtot 0 51 CH2 1 POPE C49 20 0 14.027 ; qtot 0 52 CH3 1 POPE C50 21 0 15.035 ; qtot 0 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 4 2 gb_2 2 4 2 gb_2 3 4 2 gb_2 4 5 2 gb_21 5 6 2 gb_27 6 7 2 gb_18 7 8 2 gb_28 8 9 2 gb_24 8 10 2 gb_24 8 11 2 gb_28 11 12 2 gb_18 12 13 2 gb_27 13 14 2 gb_18 13 34 2 gb_27 14 15 2 gb_10 15 16 2 gb_5 15 17 2 gb_23 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_10 25 26 2 gb_27 26 27 2 gb_27 27 28 2 gb_27 28 29 2 gb_27 29 30 2 gb_27 30 31 2 gb_27 31 32 2 gb_27 32 33 2 gb_27 34 35 2 gb_18 35 36 2 gb_10 36 37 2 gb_5 36 38 2 gb_23 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 45 46 2 gb_27 46 47 2 gb_27 47 48 2 gb_27 48 49 2 gb_27 49 50 2 gb_27 50 51 2 gb_27 51 52 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 4 7 1 5 8 1 6 9 1 6 10 1 6 11 1 7 12 1 8 13 1 9 12 1 10 12 1 11 14 1 11 34 1 12 15 1 12 35 1 13 16 1 13 17 1 13 36 1 14 18 1 14 35 1 15 19 1 15 34 1 16 18 1 17 20 1 18 21 1 19 22 1 20 23 1 21 24 1 22 25 1 24 27 1 25 28 1 26 29 1 27 30 1 28 31 1 29 32 1 30 33 1 34 37 1 34 38 1 35 39 1 36 40 1 37 39 1 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 46 1 44 47 1 45 48 1 46 49 1 47 50 1 48 51 1 49 52 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 4 2 2 ga_10 1 4 3 2 ga_10 1 4 5 2 ga_11 2 4 3 2 ga_10 2 4 5 2 ga_11 3 4 5 2 ga_11 4 5 6 2 ga_15 5 6 7 2 ga_15 6 7 8 2 ga_26 7 8 9 2 ga_14 7 8 10 2 ga_14 7 8 11 2 ga_5 9 8 10 2 ga_29 9 8 11 2 ga_14 10 8 11 2 ga_14 8 11 12 2 ga_26 11 12 13 2 ga_15 12 13 14 2 ga_13 12 13 34 2 ga_13 14 13 34 2 ga_13 13 14 15 2 ga_22 14 15 16 2 ga_31 14 15 17 2 ga_16 16 15 17 2 ga_35 15 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_27 24 25 26 2 ga_27 25 26 27 2 ga_15 26 27 28 2 ga_15 27 28 29 2 ga_15 28 29 30 2 ga_15 29 30 31 2 ga_15 30 31 32 2 ga_15 31 32 33 2 ga_15 13 34 35 2 ga_15 34 35 36 2 ga_22 35 36 37 2 ga_31 35 36 38 2 ga_16 37 36 38 2 ga_35 36 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 44 45 46 2 ga_15 45 46 47 2 ga_15 46 47 48 2 ga_15 47 48 49 2 ga_15 48 49 50 2 ga_15 49 50 51 2 ga_15 50 51 52 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 4 5 6 1 gd_29 4 5 6 7 1 gd_4 4 5 6 7 1 gd_36 5 6 7 8 1 gd_29 6 7 8 11 1 gd_20 6 7 8 11 1 gd_27 7 8 11 12 1 gd_20 7 8 11 12 1 gd_27 8 11 12 13 1 gd_29 11 12 13 34 1 gd_34 12 13 14 15 1 gd_29 12 13 34 35 1 gd_34 13 14 15 17 1 gd_13 14 15 17 18 1 gd_40 15 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_40 24 25 26 27 1 gd_40 25 26 27 28 1 gd_34 26 27 28 29 1 gd_34 27 28 29 30 1 gd_34 28 29 30 31 1 gd_34 29 30 31 32 1 gd_34 30 31 32 33 1 gd_34 13 34 35 36 1 gd_29 34 35 36 38 1 gd_13 35 36 38 39 1 gd_40 36 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 43 44 45 46 1 gd_34 44 45 46 47 1 gd_34 45 46 47 48 1 gd_34 46 47 48 49 1 gd_34 47 48 49 50 1 gd_34 48 49 50 51 1 gd_34 49 50 51 52 1 gd_34 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 12 34 14 13 2 gi_2 15 14 17 16 2 gi_1 23 24 25 26 2 gi_1 36 35 38 37 2 gi_1