; Parameters for DPPC (1,2-dipalmitoyl-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) [ moleculetype ] ; Name nrexcl DPPC 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CH3L 1 DPPC CN1 1 0.4000 15.0350 2 CH3L 1 DPPC CN2 1 0.4000 15.0350 3 CH3L 1 DPPC CN3 1 0.4000 15.0350 4 NL 1 DPPC NTM 1 -0.5000 14.0067 5 CH2 1 DPPC CA 1 0.3000 14.0270 6 CH2 1 DPPC CB 2 0.4000 14.0270 7 OA 1 DPPC OA 2 -0.8000 15.9994 8 P 1 DPPC P 2 1.7000 30.9738 9 OML 1 DPPC OB 2 -0.8000 15.9994 10 OML 1 DPPC OC 2 -0.8000 15.9994 11 OA 1 DPPC OD 2 -0.7000 15.9994 12 CH2 1 DPPC CC 3 0.4000 14.0270 13 CH1 1 DPPC CD 3 0.3000 13.0190 14 OE 1 DPPC OE 3 -0.7000 15.9994 15 C 1 DPPC C1A 3 0.7000 12.0110 16 O 1 DPPC OF 3 -0.7000 15.9994 17 CH2 1 DPPC C1B 4 0.0000 14.0270 18 CH2 1 DPPC C1C 4 0.0000 14.0270 19 CH2 1 DPPC C1D 5 0.0000 14.0270 20 CH2 1 DPPC C1E 5 0.0000 14.0270 21 CH2 1 DPPC C1F 6 0.0000 14.0270 22 CH2 1 DPPC C1G 6 0.0000 14.0270 23 CH2 1 DPPC C1H 7 0.0000 14.0270 24 CH2 1 DPPC C1I 7 0.0000 14.0270 25 CH2 1 DPPC C1J 8 0.0000 14.0270 26 CH2 1 DPPC C1K 8 0.0000 14.0270 27 CH2 1 DPPC C1L 9 0.0000 14.0270 28 CH2 1 DPPC C1M 9 0.0000 14.0270 29 CH2 1 DPPC C1N 10 0.0000 14.0270 30 CH2 1 DPPC C1O 10 0.0000 14.0270 31 CH3 1 DPPC C1P 11 0.0000 15.0350 32 CH2 1 DPPC CE 12 0.5000 14.0270 33 OE 1 DPPC OG 12 -0.7000 15.9994 34 C 1 DPPC C2A 12 0.8000 12.0110 35 O 1 DPPC OH 12 -0.6000 15.9994 36 CH2 1 DPPC C2B 13 0.0000 14.0270 37 CH2 1 DPPC C2C 13 0.0000 14.0270 38 CH2 1 DPPC C2D 14 0.0000 14.0270 39 CH2 1 DPPC C2E 14 0.0000 14.0270 40 CH2 1 DPPC C2F 15 0.0000 14.0270 41 CH2 1 DPPC C2G 15 0.0000 14.0270 42 CH2 1 DPPC C2H 16 0.0000 14.0270 43 CH2 1 DPPC C2I 16 0.0000 14.0270 44 CH2 1 DPPC C2J 17 0.0000 14.0270 45 CH2 1 DPPC C2K 17 0.0000 14.0270 46 CH2 1 DPPC C2L 18 0.0000 14.0270 47 CH2 1 DPPC C2M 18 0.0000 14.0270 48 CH2 1 DPPC C2N 19 0.0000 14.0270 49 CH2 1 DPPC C2O 19 0.0000 14.0270 50 CH3 1 DPPC C2P 20 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 32 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_27 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 32 33 2 gb_18 33 34 2 gb_10 34 35 2 gb_5 34 36 2 gb_23 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 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 [ 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 32 1 12 15 1 12 33 1 13 16 1 13 17 1 13 34 1 14 18 1 14 33 1 15 19 1 15 32 1 16 18 1 17 20 1 18 21 1 19 22 1 20 23 1 21 24 1 22 25 1 23 26 1 24 27 1 25 28 1 26 29 1 27 30 1 28 31 1 32 35 1 32 36 1 33 37 1 34 38 1 35 37 1 36 39 1 37 40 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 [ 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 32 2 ga_13 13 14 15 2 ga_22 13 32 33 2 ga_13 14 13 32 2 ga_13 14 15 16 2 ga_33 14 15 17 2 ga_16 15 17 18 2 ga_15 16 15 17 2 ga_30 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 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 32 33 34 2 ga_22 33 34 35 2 ga_33 33 34 36 2 ga_16 34 36 37 2 ga_15 35 34 36 2 ga_30 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 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 [ dihedrals ] ; ai aj ak al funct phi0 cp mult 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 32 1 gd_34 12 13 14 15 1 gd_29 12 13 32 33 1 gd_34 13 14 15 17 1 gd_13 13 32 33 34 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_34 23 24 25 26 1 gd_34 24 25 26 27 1 gd_34 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 32 33 34 36 1 gd_13 33 34 36 37 1 gd_40 34 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 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 [ dihedrals ] ; ai aj ak al funct 13 14 32 12 2 gi_2 15 14 16 17 2 gi_1 34 33 35 36 2 gi_1