/usr/share/gromacs/top/gromos54a7.ff/dppc.itp is in gromacs-data 5.0.2-1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 | ; Parameters for DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine)
; To be used in conjunction with the GROMOS 54a7 forcefield files.
; Please cite the following references when using this topology:
; Poger D, van Gunsteren WF & Mark AE (2010) J. Comput. Chem. 31(6), 1117-1125
; Poger D & Mark AE (2010) J. Chem. Theory Comput. 6(1), 325-336
[ moleculetype ]
; Name nrexcl
DPPC 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass total_charge
1 CH3p 1 DPPC CN1 1 0.400 15.0350
2 CH3p 1 DPPC CN2 1 0.400 15.0350
3 CH3p 1 DPPC CN3 1 0.400 15.0350
4 NL 1 DPPC NTM 1 -0.500 14.0067
5 CH2 1 DPPC CA 1 0.300 14.0270 ; 1.000
6 CH2 1 DPPC CB 2 0.400 14.0270
7 OA 1 DPPC OA 2 -0.800 15.9994
8 P 1 DPPC P 2 1.700 30.9738
9 OM 1 DPPC OB 2 -0.800 15.9994
10 OM 1 DPPC OC 2 -0.800 15.9994
11 OA 1 DPPC OD 2 -0.700 15.9994 ; -1.000
12 CH2 1 DPPC CC 3 0.400 14.0270
13 CH1 1 DPPC CD 3 0.300 13.0190
14 OE 1 DPPC OE 3 -0.700 15.9994
15 C 1 DPPC C1A 3 0.700 12.0110
16 O 1 DPPC OF 3 -0.700 15.9994 ; 0.000
17 CH2 1 DPPC C1B 4 0.000 14.0270 ; 0.000
18 CH2 1 DPPC C1C 5 0.000 14.0270 ; 0.000
19 CH2 1 DPPC C1D 6 0.000 14.0270 ; 0.000
20 CH2 1 DPPC C1E 7 0.000 14.0270 ; 0.000
21 CH2 1 DPPC C1F 8 0.000 14.0270 ; 0.000
22 CH2 1 DPPC C1G 9 0.000 14.0270 ; 0.000
23 CH2 1 DPPC C1H 10 0.000 14.0270 ; 0.000
24 CH2 1 DPPC C1I 11 0.000 14.0270 ; 0.000
25 CH2 1 DPPC C1J 12 0.000 14.0270 ; 0.000
26 CH2 1 DPPC C1K 13 0.000 14.0270 ; 0.000
27 CH2 1 DPPC C1L 14 0.000 14.0270 ; 0.000
28 CH2 1 DPPC C1M 15 0.000 14.0270 ; 0.000
29 CH2 1 DPPC C1N 16 0.000 14.0270 ; 0.000
30 CH2 1 DPPC C1O 17 0.000 14.0270 ; 0.000
31 CH3 1 DPPC C1P 18 0.000 15.0350 ; 0.000
32 CH2 1 DPPC CE 19 0.500 14.0270
33 OE 1 DPPC OG 19 -0.700 15.9994
34 C 1 DPPC C2A 19 0.800 12.0110
35 O 1 DPPC OH 19 -0.600 15.9994 ; 0.000
36 CH2 1 DPPC C2B 20 0.000 14.0270 ; 0.000
37 CH2 1 DPPC C2C 21 0.000 14.0270 ; 0.000
38 CH2 1 DPPC C2D 22 0.000 14.0270 ; 0.000
39 CH2 1 DPPC C2E 23 0.000 14.0270 ; 0.000
40 CH2 1 DPPC C2F 24 0.000 14.0270 ; 0.000
41 CH2 1 DPPC C2G 25 0.000 14.0270 ; 0.000
42 CH2 1 DPPC C2H 26 0.000 14.0270 ; 0.000
43 CH2 1 DPPC C2I 27 0.000 14.0270 ; 0.000
44 CH2 1 DPPC C2J 28 0.000 14.0270 ; 0.000
45 CH2 1 DPPC C2K 29 0.000 14.0270 ; 0.000
46 CH2 1 DPPC C2L 30 0.000 14.0270 ; 0.000
47 CH2 1 DPPC C2M 31 0.000 14.0270 ; 0.000
48 CH2 1 DPPC C2N 32 0.000 14.0270 ; 0.000
49 CH2 1 DPPC C2O 33 0.000 14.0270 ; 0.000
50 CH3 1 DPPC C2P 34 0.000 15.0350 ; 0.000
; total charge of the molecule: 0.000
[ bonds ]
; ai aj funct c0 c1
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 ; all 1-4 pairs but the ones excluded in GROMOS itp
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 angle fc
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_15
14 13 32 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
28 29 30 2 ga_15
29 30 31 2 ga_15
32 33 34 2 ga_22
33 34 35 2 ga_31
33 34 36 2 ga_16
34 36 37 2 ga_15
35 34 36 2 ga_35
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 ]
; GROMOS improper dihedrals
; ai aj ak al funct angle fc
13 14 32 12 2 gi_2 ; asymmetric atom CD
15 14 16 17 2 gi_1 ; planarity of sn-2 carbonyl
34 33 35 36 2 gi_1 ; planarity of sn-1 carbonyl
[ dihedrals ]
; ai aj ak al funct ph0 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
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