1 ; Parameters for DPPC (1,2-dipalmitoyl-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 DPPC CN1 1 0.400 15.0350
14 2 CH3p 1 DPPC CN2 1 0.400 15.0350
15 3 CH3p 1 DPPC CN3 1 0.400 15.0350
16 4 NL 1 DPPC NTM 1 -0.500 14.0067
17 5 CH2 1 DPPC CA 1 0.300 14.0270 ; 1.000
18 6 CH2 1 DPPC CB 2 0.400 14.0270
19 7 OA 1 DPPC OA 2 -0.800 15.9994
20 8 P 1 DPPC P 2 1.700 30.9738
21 9 OM 1 DPPC OB 2 -0.800 15.9994
22 10 OM 1 DPPC OC 2 -0.800 15.9994
23 11 OA 1 DPPC OD 2 -0.700 15.9994 ; -1.000
24 12 CH2 1 DPPC CC 3 0.400 14.0270
25 13 CH1 1 DPPC CD 3 0.300 13.0190
26 14 OE 1 DPPC OE 3 -0.700 15.9994
27 15 C 1 DPPC C1A 3 0.700 12.0110
28 16 O 1 DPPC OF 3 -0.700 15.9994 ; 0.000
29 17 CH2 1 DPPC C1B 4 0.000 14.0270 ; 0.000
30 18 CH2 1 DPPC C1C 5 0.000 14.0270 ; 0.000
31 19 CH2 1 DPPC C1D 6 0.000 14.0270 ; 0.000
32 20 CH2 1 DPPC C1E 7 0.000 14.0270 ; 0.000
33 21 CH2 1 DPPC C1F 8 0.000 14.0270 ; 0.000
34 22 CH2 1 DPPC C1G 9 0.000 14.0270 ; 0.000
35 23 CH2 1 DPPC C1H 10 0.000 14.0270 ; 0.000
36 24 CH2 1 DPPC C1I 11 0.000 14.0270 ; 0.000
37 25 CH2 1 DPPC C1J 12 0.000 14.0270 ; 0.000
38 26 CH2 1 DPPC C1K 13 0.000 14.0270 ; 0.000
39 27 CH2 1 DPPC C1L 14 0.000 14.0270 ; 0.000
40 28 CH2 1 DPPC C1M 15 0.000 14.0270 ; 0.000
41 29 CH2 1 DPPC C1N 16 0.000 14.0270 ; 0.000
42 30 CH2 1 DPPC C1O 17 0.000 14.0270 ; 0.000
43 31 CH3 1 DPPC C1P 18 0.000 15.0350 ; 0.000
44 32 CH2 1 DPPC CE 19 0.500 14.0270
45 33 OE 1 DPPC OG 19 -0.700 15.9994
46 34 C 1 DPPC C2A 19 0.800 12.0110
47 35 O 1 DPPC OH 19 -0.600 15.9994 ; 0.000
48 36 CH2 1 DPPC C2B 20 0.000 14.0270 ; 0.000
49 37 CH2 1 DPPC C2C 21 0.000 14.0270 ; 0.000
50 38 CH2 1 DPPC C2D 22 0.000 14.0270 ; 0.000
51 39 CH2 1 DPPC C2E 23 0.000 14.0270 ; 0.000
52 40 CH2 1 DPPC C2F 24 0.000 14.0270 ; 0.000
53 41 CH2 1 DPPC C2G 25 0.000 14.0270 ; 0.000
54 42 CH2 1 DPPC C2H 26 0.000 14.0270 ; 0.000
55 43 CH2 1 DPPC C2I 27 0.000 14.0270 ; 0.000
56 44 CH2 1 DPPC C2J 28 0.000 14.0270 ; 0.000
57 45 CH2 1 DPPC C2K 29 0.000 14.0270 ; 0.000
58 46 CH2 1 DPPC C2L 30 0.000 14.0270 ; 0.000
59 47 CH2 1 DPPC C2M 31 0.000 14.0270 ; 0.000
60 48 CH2 1 DPPC C2N 32 0.000 14.0270 ; 0.000
61 49 CH2 1 DPPC C2O 33 0.000 14.0270 ; 0.000
62 50 CH3 1 DPPC C2P 34 0.000 15.0350 ; 0.000
63 ; total charge of the molecule: 0.000
118 ; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp
174 ; ai aj ak funct angle fc
234 ; GROMOS improper dihedrals
235 ; ai aj ak al funct angle fc
236 13 14 32 12 2 gi_2 ; asymmetric atom CD
237 15 14 16 17 2 gi_1 ; planarity of sn-2 carbonyl
238 34 33 35 36 2 gi_1 ; planarity of sn-1 carbonyl
241 ; ai aj ak al funct ph0 cp mult