; Parameters for DMPC (1,2-dimyristoyl-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 DMPC 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CH3L 1 DMPC CN1 1 0.4000 15.0350 2 CH3L 1 DMPC CN2 1 0.4000 15.0350 3 CH3L 1 DMPC CN3 1 0.4000 15.0350 4 NL 1 DMPC NTM 1 -0.5000 14.0067 5 CH2 1 DMPC CA 1 0.3000 14.0270 6 CH2 1 DMPC CB 2 0.4000 14.0270 7 OA 1 DMPC OA 2 -0.8000 15.9994 8 P 1 DMPC P 2 1.7000 30.9738 9 OML 1 DMPC OB 2 -0.8000 15.9994 10 OML 1 DMPC OC 2 -0.8000 15.9994 11 OA 1 DMPC OD 2 -0.7000 15.9994 12 CH2 1 DMPC CC 3 0.4000 14.0270 13 CH1 1 DMPC CD 3 0.3000 13.0190 14 OE 1 DMPC OE 3 -0.7000 15.9994 ; Myr #1 15 C 1 DMPC C1A 3 0.7000 12.0110 16 O 1 DMPC OF 3 -0.7000 15.9994 17 CH2 1 DMPC C1B 4 0.0000 14.0270 18 CH2 1 DMPC C1C 4 0.0000 14.0270 19 CH2 1 DMPC C1D 5 0.0000 14.0270 20 CH2 1 DMPC C1E 5 0.0000 14.0270 21 CH2 1 DMPC C1F 6 0.0000 14.0270 22 CH2 1 DMPC C1G 6 0.0000 14.0270 23 CH2 1 DMPC C1H 7 0.0000 14.0270 24 CH2 1 DMPC C1I 7 0.0000 14.0270 25 CH2 1 DMPC C1J 8 0.0000 14.0270 26 CH2 1 DMPC C1K 8 0.0000 14.0270 27 CH2 1 DMPC C1L 9 0.0000 14.0270 28 CH2 1 DMPC C1M 9 0.0000 14.0270 29 CH3 1 DMPC C1N 10 0.0000 15.0350 ; Myr #2 30 CH2 1 DMPC CE 12 0.5000 14.0270 31 OE 1 DMPC OG 12 -0.7000 15.9994 32 C 1 DMPC C2A 12 0.8000 12.0110 33 O 1 DMPC OH 12 -0.6000 15.9994 34 CH2 1 DMPC C2B 13 0.0000 14.0270 35 CH2 1 DMPC C2C 13 0.0000 14.0270 36 CH2 1 DMPC C2D 14 0.0000 14.0270 37 CH2 1 DMPC C2E 14 0.0000 14.0270 38 CH2 1 DMPC C2F 15 0.0000 14.0270 39 CH2 1 DMPC C2G 15 0.0000 14.0270 40 CH2 1 DMPC C2H 16 0.0000 14.0270 41 CH2 1 DMPC C2I 16 0.0000 14.0270 42 CH2 1 DMPC C2J 17 0.0000 14.0270 43 CH2 1 DMPC C2K 17 0.0000 14.0270 44 CH2 1 DMPC C2L 18 0.0000 14.0270 45 CH2 1 DMPC C2M 18 0.0000 14.0270 46 CH3 1 DMPC C2N 19 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 30 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 30 31 2 gb_18 31 32 2 gb_10 32 33 2 gb_5 32 34 2 gb_23 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 45 46 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 30 1 12 15 1 12 31 1 13 16 1 13 17 1 13 32 1 14 18 1 14 31 1 15 19 1 15 30 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 30 33 1 30 34 1 31 35 1 32 36 1 33 35 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 43 46 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 30 2 ga_13 13 14 15 2 ga_22 13 30 31 2 ga_15 14 13 30 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_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 30 31 32 2 ga_22 31 32 33 2 ga_31 31 32 34 2 ga_16 32 34 35 2 ga_15 33 32 34 2 ga_35 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 44 45 46 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 30 1 gd_34 12 13 14 15 1 gd_29 12 13 30 31 1 gd_34 13 14 15 17 1 gd_13 13 30 31 32 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 30 31 32 34 1 gd_13 31 32 34 35 1 gd_40 32 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 43 44 45 46 1 gd_34 [ dihedrals ] ; ai aj ak al funct 13 14 30 12 2 gi_2 15 14 16 17 2 gi_1 32 31 33 34 2 gi_1