Dear gromacs users
Nember of groups in each of charge groups is less than or equal 3.
charge groups in my itp files are as follows:
DOPC.itp:
--------------------------------------------------------------------------------------------
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB
chargeB massB
1 CH3* 1 DOPC C1 1 0.4 15.035
2 CH3* 1 DOPC C2 2 0.4 15.035
3 CH3* 1 DOPC C3 3 0.4 15.035
4 NL 1 DOPC N4 4 -0.5 14.0067
5 CH2* 1 DOPC C5 5 0.3 14.027
6 CH2* 1 DOPC C6 6 0.4 14.027
7 OA 1 DOPC OS7 7 -0.8 15.9994
8 P 1 DOPC P8 8 1.7 30.9738
9 OM* 1 DOPC OM9 9 -0.8 15.9994
10 OM* 1 DOPC OM10 10 -0.8 15.9994
11 OA 1 DOPC OS11 11 -0.7 15.9994
12 CH2* 1 DOPC C12 12 0.4 14.027
13 CH1* 1 DOPC C13 13 0.3 13.019
14 OA 1 DOPC OS14 14 -0.7 15.9994
15 CO* 1 DOPC C15 15 0.7 12.011
16 O* 1 DOPC O16 16 -0.7 15.9994
17 CH2* 1 DOPC C17 17 0 14.027
18 CH2* 1 DOPC C18 17 0 14.027
19 CH2* 1 DOPC C19 17 0 14.027
20 CH2* 1 DOPC C20 18 0 14.027
21 CH2* 1 DOPC C21 18 0 14.027
22 CH2* 1 DOPC C22 18 0 14.027
23 CH2* 1 DOPC C23 19 0 14.027
24 C*H1 1 DOPC C24 19 0 13.019
25 C*H1 1 DOPC C25 19 0 13.019
26 CH2* 1 DOPC C26 20 0 14.027
27 CH2* 1 DOPC C27 20 0 14.027
28 CH2* 1 DOPC C28 20 0 14.027
29 CH2* 1 DOPC C29 21 0 14.027
30 CH2* 1 DOPC C30 21 0 14.027
31 CH2* 1 DOPC C31 21 0 15.035
32 CH2* 1 DOPC C32 22 0 14.027
33 CH3* 1 DOPC C33 22 0.0 15.035
34 CH2* 1 DOPC C34 23 0.5 14.027
35 OA 1 DOPC OS35 24 -0.7 15.9994
36 CO* 1 DOPC C36 25 0.8 12.011
37 O* 1 DOPC O37 26 -0.6 15.9994
38 CH2* 1 DOPC C38 27 0 14.027
39 CH2* 1 DOPC C39 27 0 14.027
40 CH2* 1 DOPC C40 27 0 14.027
41 CH2* 1 DOPC C41 28 0 14.027
42 CH2* 1 DOPC C42 28 0 14.027
43 CH2* 1 DOPC C43 28 0 14.027
44 CH2* 1 DOPC C44 29 0 14.027
45 C*H1 1 DOPC C45 29 0 13.019
46 C*H1 1 DOPC C46 29 0 13.019
47 CH2* 1 DOPC C47 30 0 14.027
48 CH2* 1 DOPC C48 30 0 14.027
49 CH2* 1 DOPC C49 30 0 14.027
50 CH2* 1 DOPC C50 31 0 14.027
51 CH2* 1 DOPC C51 31 0 14.027
52 CH2* 1 DOPC C52 31 0 14.027
53 CH2* 1 DOPC C53 32 0 14.027
54 CH3* 1 DOPC C54 32 0 15.035
--------------------------------------------------------------------------------------------
cholesterol.itp:
--------------------------------------------------------------------------------------------
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB
chargeB massB
1 CH2R6 1 CHOL C1 1 0.0 14.027
2 CH2R6 1 CHOL C2 2 0.0 14.027
3 CH1R6 1 CHOL C3 3 0.270 13.019
4 CH2R6 1 CHOL C4 4 0.0 14.027
5 C* 1 CHOL C5 5 0.0 12.011
6 C*HR6 1 CHOL C6 6 0.0 13.019
7 CH2R6 1 CHOL C7 7 0.0 14.027
8 CH1R6 1 CHOL C8 8 0.0 13.019
9 CH1R6 1 CHOL C9 9 0.0 13.019
10 CH0* 1 CHOL C10 10 0.0 12.011
11 CH2R6 1 CHOL C11 11 0.0 14.027
12 CH2R6 1 CHOL C12 12 0.0 14.027
13 CH0* 1 CHOL C13 13 0.0 12.011
14 CH1R6 1 CHOL C14 14 0.0 13.019
15 CH2R5 1 CHOL C15 15 0.0 14.027
16 CH2R5 1 CHOL C16 16 0.0 14.027
17 CH1R5 1 CHOL C17 17 0.0 13.019
18 CH3* 1 CHOL C18 18 0.0 15.035
19 CH3* 1 CHOL C19 19 0.0 15.035
20 CH1* 1 CHOL C20 20 0.0 13.019
21 CH3* 1 CHOL C21 20 0.0 15.035
22 CH2* 1 CHOL C22 20 0.0 14.027
23 CH2* 1 CHOL C23 21 0.0 14.027
24 CH2* 1 CHOL C24 21 0.0 14.027
25 CH1* 1 CHOL C25 22 0.0 13.019
26 CH3* 1 CHOL C26 22 0.0 15.035
27 CH3* 1 CHOL C27 22 0.0 15.035
28 OA 1 CHOL O28 23 -0.675 15.9994
29 H 1 CHOL H29 24 0.405 1.008
--------------------------------------------------------------------------------------------
drug.itp:
--------------------------------------------------------------------------------------------
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 O 1 drg O2 1 -0.380 15.9994
2 C 1 drg C2 1 0.380 12.0110
3 NR 1 drg N3 2 -0.360 14.0067
4 C 1 drg C4 2 0.360 12.0110
5 NT 1 drg N4 3 -0.830 14.0067
6 H 1 drg H42 3 0.415 1.0080
7 H 1 drg H41 3 0.415 1.0080
8 CR1 1 drg C5 4 0.000 12.0110
9 HC 1 drg H5 4 0.000 1.0080
10 CR1 1 drg C6 5 0.200 12.0110
11 HC 1 drg H6 5 0.000 1.0080
12 NR 1 drg N1 5 -0.200 14.0067
13 CH1 1 drg C1* 6 0.200 13.0190
14 OA 1 drg O4* 6 -0.360 15.9994
15 CH1 1 drg C4* 6 0.160 13.0190
16 CH2 1 drg C5* 7 0.150 14.0270
17 OA 1 drg O5* 7 -0.548 15.9994
18 H 1 drg H6O 7 0.398 1.0080
19 CH1 1 drg C3* 8 0.150 13.0190
20 OA 1 drg O3* 8 -0.548 15.9994
21 H 1 drg H6M 8 0.398 1.0080
22 CH1 1 drg C2* 9 0.150 13.0190
23 OA 1 drg O2* 9 -0.548 15.9994
24 H 1 drg H6N 9 0.398 1.0080
Any help will highly appreciated.
Best wishes.
--
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