Hi Marsul.
I actually summed them over by hand, rewrote the charge parts of the itp files also by hand, and imported that section into libreoffice calc: In all scenarios I got the same result for the summed charges and for the gmx grompp run.
The charges are reproduced below. Unfortunately there are two threads on this issue (Gmx grompp complains about net charge but itps add up to zero) because “askimet” didn’t like something and flagged it for verification (my bad, sorry for that).
######Atomic Charges#######
##Anion##
[ atoms ]
1 B 1 ANI B 1 1.010410 10.811
2 F 1 ANI F1 1 -0.450244 18.9984
3 F 1 ANI F2 1 -0.450244 18.9984
4 F 1 ANI F3 1 -0.450244 18.9984
5 F 1 ANI F4 1 -0.450244 18.9984
##Cation##
[ atoms ]
1 NA 1 EMI N1 1 0.223701 14.0067
2 CR 1 EMI C2 1 -0.238364 12.0116
3 NA 1 EMI N3 1 0.211230 14.0067
4 CW 1 EMI C4 1 -0.141250 12.0116
5 CW 1 EMI C5 1 -0.298724 12.0116
6 H5 1 EMI H2 1 0.275012 1.0079
7 H4 1 EMI H4 1 0.215820 1.0079
8 H4 1 EMI H5 1 0.233184 1.0079
9 CT 1 EMI C1’ 1 -0.340395 12.0116
10 H1 1 EMI H1’ 1 0.158733 1.0079
11 H1 1 EMI H1’ 1 0.158733 1.0079
12 H1 1 EMI H1’ 1 0.158733 1.0079
13 CT 1 EMI C1" 1 -0.211306 12.0116
14 H1 1 EMI H1" 1 0.102780 1.0079
15 H1 1 EMI H1" 1 0.102780 1.0079
16 CT 1 EMI C2" 1 0.226280 12.0116
17 HC 1 EMI H2" 1 -0.006821 1.0079
18 HC 1 EMI H2" 1 -0.006821 1.0079
19 CT 1 EMI C3" 1 -0.126251 12.0116
20 HC 1 EMI H3" 1 0.026788 1.0079
21 HC 1 EMI H3" 1 0.026788 1.0079
22 CT 1 EMI C4" 1 -0.017332 12.0116
23 HC 1 EMI H4" 1 0.001619 1.0079
24 HC 1 EMI H4" 1 0.001619 1.0079
25 CT 1 EMI C5" 1 0.277371 12.0116
26 HC 1 EMI H5" 1 -0.052536 1.0079
27 HC 1 EMI H5" 1 -0.052536 1.0079
28 CT 1 EMI C6" 1 -0.314907 12.0116
29 HC 1 EMI H6" 1 0.065546 1.0079
30 HC 1 EMI H6" 1 0.065546 1.0079
31 HC 1 EMI H6" 1 0.065546 1.0079
#########