1 ; Parameters for POPC (2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine)
2 ; To be used in conjunction with the GROMOS 54a7 forcefield files.
3 ; Please cite the following references when using this topology:
4 ; Poger D, van Gunsteren WF & Mark AE (2010) J. Comput. Chem. 31(6), 1117-1125
5 ; Poger D & Mark AE (2010) J. Chem. Theory Comput. 6(1), 325-336
12 ; nr type resnr resid atom cgnr charge mass total_charge
13 1 CH3p 1 POPC CN1 1 0.400 15.0350
14 2 CH3p 1 POPC CN2 1 0.400 15.0350
15 3 CH3p 1 POPC CN3 1 0.400 15.0350
16 4 NL 1 POPC NTM 1 -0.500 14.0067
17 5 CH2 1 POPC CA 1 0.300 14.0270 ; 1.000
18 6 CH2 1 POPC CB 2 0.400 14.0270
19 7 OA 1 POPC OA 2 -0.800 15.9994
20 8 P 1 POPC P 2 1.700 30.9738
21 9 OM 1 POPC OB 2 -0.800 15.9994
22 10 OM 1 POPC OC 2 -0.800 15.9994
23 11 OA 1 POPC OD 2 -0.700 15.9994 ; -1.000
24 12 CH2 1 POPC CC 3 0.400 14.0270
25 13 CH1 1 POPC CD 3 0.300 13.0190
26 14 OE 1 POPC OE 3 -0.700 15.9994
27 15 C 1 POPC C1A 3 0.700 12.0110
28 16 O 1 POPC OF 3 -0.700 15.9994 ; 0.000
29 17 CH2 1 POPC C1B 4 0.000 14.0270 ; 0.000
30 18 CH2 1 POPC C1C 5 0.000 14.0270 ; 0.000
31 19 CH2 1 POPC C1D 6 0.000 14.0270 ; 0.000
32 20 CH2 1 POPC C1E 7 0.000 14.0270 ; 0.000
33 21 CH2 1 POPC C1F 8 0.000 14.0270 ; 0.000
34 22 CH2 1 POPC C1G 9 0.000 14.0270 ; 0.000
35 23 CH2 1 POPC C1H 10 0.000 14.0270 ; 0.000
36 24 CR1 1 POPC C1I 11 0.000 13.0190 ; 0.000 ; double bond
37 25 CR1 1 POPC C1J 12 0.000 13.0190 ; 0.000 ; double bond
38 26 CH2 1 POPC C1K 13 0.000 14.0270 ; 0.000
39 27 CH2 1 POPC C1L 14 0.000 14.0270 ; 0.000
40 28 CH2 1 POPC C1M 15 0.000 14.0270 ; 0.000
41 29 CH2 1 POPC C1N 16 0.000 14.0270 ; 0.000
42 30 CH2 1 POPC C1O 17 0.000 14.0270 ; 0.000
43 31 CH2 1 POPC C1P 18 0.000 14.0270 ; 0.000
44 32 CH2 1 POPC C1Q 19 0.000 14.0270 ; 0.000
45 33 CH3 1 POPC C1R 20 0.000 15.0350 ; 0.000
46 34 CH2 1 POPC CE 21 0.500 14.0270
47 35 OE 1 POPC OG 21 -0.700 15.9994
48 36 C 1 POPC C2A 21 0.800 12.0110
49 37 O 1 POPC OH 21 -0.600 15.9994 ; 0.000
50 38 CH2 1 POPC C2B 22 0.000 14.0270 ; 0.000
51 39 CH2 1 POPC C2C 23 0.000 14.0270 ; 0.000
52 40 CH2 1 POPC C2D 24 0.000 14.0270 ; 0.000
53 41 CH2 1 POPC C2E 25 0.000 14.0270 ; 0.000
54 42 CH2 1 POPC C2F 26 0.000 14.0270 ; 0.000
55 43 CH2 1 POPC C2G 27 0.000 14.0270 ; 0.000
56 44 CH2 1 POPC C2H 28 0.000 14.0270 ; 0.000
57 45 CH2 1 POPC C2I 29 0.000 14.0270 ; 0.000
58 46 CH2 1 POPC C2J 30 0.000 14.0270 ; 0.000
59 47 CH2 1 POPC C2K 31 0.000 14.0270 ; 0.000
60 48 CH2 1 POPC C2L 32 0.000 14.0270 ; 0.000
61 49 CH2 1 POPC C2M 33 0.000 14.0270 ; 0.000
62 50 CH2 1 POPC C2N 34 0.000 14.0270 ; 0.000
63 51 CH2 1 POPC C2O 35 0.000 14.0270 ; 0.000
64 52 CH3 1 POPC C2P 36 0.000 15.0350 ; 0.000
65 ; total charge of the molecule: 0.000
93 24 25 2 gb_10 ; double bond
122 ; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp
179 ; ai aj ak funct angle fc
212 23 24 25 2 ga_27 ; C1H-C1I=C1J
213 24 25 26 2 ga_27 ; C1I=C1J-C1K
241 ; GROMOS improper dihedrals
242 ; ai aj ak al funct angle fc
243 13 14 34 12 2 gi_2 ; asymmetric atom CD
244 15 14 16 17 2 gi_1 ; planarity of sn-2 carbonyl
245 23 24 25 26 2 gi_1 ; planarity of the double bond
246 36 35 37 38 2 gi_1 ; planarity of sn-1 carbonyl
249 ; ai aj ak al funct ph0 cp mult
271 22 23 24 25 1 gd_40 ; C1G-C1H-C1I=C1J
272 24 25 26 27 1 gd_40 ; C1I=C1J-C1K-C1L