; Parameters for DOPC (1,2-dioleoyl-sn-glycero-3-phosphocholine) ; To be used in conjunction with the GROMOS 53a6 forcefield file (ffG53a6.itp) and ; with its lipid-specific add-on lipids_vdw.itp ; OML and CH3L are identical to the GROMOS atom types OM and CH3 respectively. ; Their specificity is with the LJ C12 of OM: OML uses type 3 C12 of OM for the OML-CH3 interaction ; Poger D, van Gunsteren WF & Mark AE (2009) J Comput Chem (DOI: 10.1002/jcc.21396) ; Most of the double bond stuff (bonds, angles and dihedrals) is taken from ; MeBMT ((4R)-4-((E)-but-2-enyl)-4,N-dimethyl-L-threonine) [ moleculetype ] ; Name nrexcl DOPC 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CH3L 1 DOPC CN1 1 0.4000 15.0350 2 CH3L 1 DOPC CN2 1 0.4000 15.0350 3 CH3L 1 DOPC CN3 1 0.4000 15.0350 4 NL 1 DOPC NTM 1 -0.5000 14.0067 5 CH2 1 DOPC CA 1 0.3000 14.0270 6 CH2 1 DOPC CB 2 0.4000 14.0270 7 OA 1 DOPC OA 2 -0.8000 15.9994 8 P 1 DOPC P 2 1.7000 30.9738 9 OML 1 DOPC OB 2 -0.8000 15.9994 10 OML 1 DOPC OC 2 -0.8000 15.9994 11 OA 1 DOPC OD 2 -0.7000 15.9994 12 CH2 1 DOPC CC 3 0.4000 14.0270 13 CH1 1 DOPC CD 3 0.3000 13.0190 14 OE 1 DOPC OE 3 -0.7000 15.9994 15 C 1 DOPC C1A 3 0.7000 12.0110 16 O 1 DOPC OF 3 -0.7000 15.9994 17 CH2 1 DOPC C1B 4 0.0000 14.0270 18 CH2 1 DOPC C1C 4 0.0000 14.0270 19 CH2 1 DOPC C1D 5 0.0000 14.0270 20 CH2 1 DOPC C1E 5 0.0000 14.0270 21 CH2 1 DOPC C1F 6 0.0000 14.0270 22 CH2 1 DOPC C1G 6 0.0000 14.0270 23 CH2 1 DOPC C1H 7 0.0000 14.0270 24 CR1 1 DOPC C1I 7 0.0000 13.0190 ; double bond 25 CR1 1 DOPC C1J 8 0.0000 13.0190 ; double bond 26 CH2 1 DOPC C1K 8 0.0000 14.0270 27 CH2 1 DOPC C1L 9 0.0000 14.0270 28 CH2 1 DOPC C1M 9 0.0000 14.0270 29 CH2 1 DOPC C1N 10 0.0000 14.0270 30 CH2 1 DOPC C1O 10 0.0000 14.0270 31 CH2 1 DOPC C1P 11 0.0000 14.0270 32 CH2 1 DOPC C1Q 11 0.0000 14.0270 33 CH3 1 DOPC C1R 12 0.0000 15.0350 34 CH2 1 DOPC CE 13 0.5000 14.0270 35 OE 1 DOPC OG 13 -0.7000 15.9994 36 C 1 DOPC C2A 13 0.8000 12.0110 37 O 1 DOPC OH 13 -0.6000 15.9994 38 CH2 1 DOPC C2B 14 0.0000 14.0270 39 CH2 1 DOPC C2C 14 0.0000 14.0270 40 CH2 1 DOPC C2D 15 0.0000 14.0270 41 CH2 1 DOPC C2E 15 0.0000 14.0270 42 CH2 1 DOPC C2F 16 0.0000 14.0270 43 CH2 1 DOPC C2G 16 0.0000 14.0270 44 CH2 1 DOPC C2H 17 0.0000 14.0270 45 CR1 1 DOPC C2I 17 0.0000 13.0190 ; double bond 46 CR1 1 DOPC C2J 18 0.0000 13.0190 ; double bond 47 CH2 1 DOPC C2K 18 0.0000 14.0270 48 CH2 1 DOPC C2L 19 0.0000 14.0270 49 CH2 1 DOPC C2M 19 0.0000 14.0270 50 CH2 1 DOPC C2N 20 0.0000 14.0270 51 CH2 1 DOPC C2O 20 0.0000 14.0270 52 CH2 1 DOPC C2P 21 0.0000 14.0270 53 CH2 1 DOPC C2Q 21 0.0000 14.0270 54 CH3 1 DOPC C2R 22 0.0000 15.0350 [ bonds ] ; ai aj funct 1 4 2 gb_21 2 4 2 gb_21 3 4 2 gb_21 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 ; double bond 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_10 ; double bond 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 52 53 2 gb_27 53 54 2 gb_27 [ pairs ] ; ai aj funct 1 6 1 2 6 1 3 6 1 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 ; pair around double bond : 24 27 1 ; no pair -C(i)-C=C-C(i+3)- 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 ; pair around double bond : 45 48 1 ; no pair -C(i)-C=C-C(i+3)- 46 49 1 47 50 1 48 51 1 49 52 1 50 53 1 51 54 1 [ angles ] ; ai aj ak funct 1 4 2 2 ga_13 1 4 3 2 ga_13 1 4 5 2 ga_13 2 4 3 2 ga_13 2 4 5 2 ga_13 3 4 5 2 ga_13 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 8 11 12 2 ga_26 9 8 10 2 ga_29 9 8 11 2 ga_14 10 8 11 2 ga_14 11 12 13 2 ga_15 12 13 14 2 ga_13 12 13 34 2 ga_13 13 14 15 2 ga_22 13 34 35 2 ga_15 14 13 34 2 ga_13 14 15 16 2 ga_31 14 15 17 2 ga_16 15 17 18 2 ga_15 16 15 17 2 ga_35 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 ; double bond in Z configuration 24 25 26 2 ga_27 ; double bond in Z configuration 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 34 35 36 2 ga_22 35 36 37 2 ga_31 35 36 38 2 ga_16 36 38 39 2 ga_15 37 36 38 2 ga_35 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_27 ; double bond in Z configuration 45 46 47 2 ga_27 ; double bond in Z configuration 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 51 52 53 2 ga_15 52 53 54 2 ga_15 [ dihedrals ] ; ai aj ak al funct phi0 cp mult 1 4 5 6 1 gd_29 2 4 5 6 1 gd_29 3 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 13 34 35 36 1 gd_29 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 ; CHn-CHn-CR1=CR1 ; 23 24 25 26 1 gd_34 24 25 26 27 1 gd_40 ; CHn-CHn-CR1=CR1 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 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_40 ; CHn-CHn-CR1=CR1 ; 44 45 46 47 1 gd_34 45 46 47 48 1 gd_40 ; CHn-CHn-CR1=CR1 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 50 51 52 53 1 gd_34 51 52 53 54 1 gd_34 [ dihedrals ] ; ai aj ak al funct 13 14 34 12 2 gi_2 15 14 16 17 2 gi_1 36 35 37 38 2 gi_1 23 24 25 26 2 gi_1 ; Plnarity of 44 45 46 47 2 gi_1 ; C-C=C-C