GROMACS version:Program: gmx pdb2gmx, version 2022.4
GROMACS modification: Yes/No
Hello, I am trying to run glycans through the CHARMM36 FF using gromacs. As I ran into issues with the CHARMM-GUI adding water. I need to do an implicit solvation and so I do not want to add water. I did generate through CHARMM-GUI a pdb with the proper names to convert through Gromacs
REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V3.7 ON SEP, 06. 2024. JOB
REMARK READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE
REMARK DATE: 9/ 6/24 14:13:26 CREATED BY USER: apache
ATOM 1 C1 AGLCNA C 1 142.471 103.188 15.227 1.00 2.00 CARA
ATOM 2 H11 AGLCNA C 1 142.827 102.320 15.822 1.00 0.00 CARA
ATOM 3 H12 AGLCNA C 1 141.371 103.110 15.092 1.00 0.00 CARA
ATOM 4 C5 AGLCNA C 1 142.885 104.288 13.042 1.00 2.00 CARA
ATOM 5 H5 AGLCNA C 1 141.862 104.197 12.620 1.00 0.00 CARA
ATOM 6 O5 AGLCNA C 1 143.111 103.177 13.938 1.00 2.00 CARA
ATOM 7 C2 AGLCNA C 1 142.810 104.482 15.952 1.00 2.00 CARA
ATOM 8 H2 AGLCNA C 1 143.910 104.553 16.091 1.00 0.00 CARA
ATOM 9 N AGLCNA C 1 142.189 104.549 17.262 1.00 2.00 CARA
ATOM 10 HN AGLCNA C 1 141.252 104.889 17.285 1.00 0.00 CARA
ATOM 11 C AGLCNA C 1 142.832 104.179 18.365 1.00 2.00 CARA
ATOM 12 O AGLCNA C 1 143.963 103.714 18.318 1.00 2.00 CARA
ATOM 13 CT AGLCNA C 1 142.075 104.331 19.650 1.00 2.00 CARA
ATOM 14 HT1 AGLCNA C 1 141.151 103.715 19.611 1.00 0.00 CARA
ATOM 15 HT2 AGLCNA C 1 141.793 105.396 19.796 1.00 0.00 CARA
ATOM 16 HT3 AGLCNA C 1 142.703 103.985 20.499 1.00 0.00 CARA
ATOM 17 C3 AGLCNA C 1 142.400 105.690 15.122 1.00 2.00 CARA
ATOM 18 H3 AGLCNA C 1 141.294 105.757 15.044 1.00 0.00 CARA
ATOM 19 O3 AGLCNA C 1 142.908 106.829 15.811 1.00 2.00 CARA
ATOM 20 HO3 AGLCNA C 1 142.812 107.602 15.250 1.00 0.00 CARA
ATOM 21 C4 AGLCNA C 1 143.017 105.646 13.733 1.00 2.00 CARA
ATOM 22 H4 AGLCNA C 1 144.096 105.895 13.818 1.00 0.00 CARA
ATOM 23 O4 AGLCNA C 1 142.398 106.621 12.897 1.00 2.00 CARA
ATOM 24 C6 AGLCNA C 1 143.944 104.176 11.969 1.00 2.00 CARA
ATOM 25 H61 AGLCNA C 1 144.839 103.686 12.407 1.00 0.00 CARA
ATOM 26 H62 AGLCNA C 1 144.215 105.199 11.633 1.00 0.00 CARA
ATOM 27 O6 AGLCNA C 1 143.549 103.431 10.831 1.00 2.00 CARA
ATOM 28 C1 BGLCNA C 2 143.169 107.849 12.890 1.00 2.00 CARA
ATOM 29 H1 BGLCNA C 2 144.240 107.612 13.069 1.00 0.00 CARA
ATOM 30 C5 BGLCNA C 2 143.439 109.936 13.957 1.00 2.00 CARA
ATOM 31 H5 BGLCNA C 2 144.513 109.712 14.130 1.00 0.00 CARA
ATOM 32 O5 BGLCNA C 2 142.713 108.705 13.889 1.00 2.00 CARA
ATOM 33 C2 BGLCNA C 2 142.979 108.508 11.528 1.00 2.00 CARA
ATOM 34 H2 BGLCNA C 2 141.902 108.718 11.354 1.00 0.00 CARA
ATOM 35 N BGLCNA C 2 143.450 107.622 10.475 1.00 2.00 CARA
ATOM 36 HN BGLCNA C 2 144.390 107.309 10.577 1.00 0.00 CARA
ATOM 37 C BGLCNA C 2 142.706 107.236 9.435 1.00 2.00 CARA
ATOM 38 O BGLCNA C 2 141.536 107.636 9.266 1.00 2.00 CARA
ATOM 39 CT BGLCNA C 2 143.371 106.290 8.481 1.00 2.00 CARA
ATOM 40 HT1 BGLCNA C 2 143.335 105.260 8.895 1.00 0.00 CARA
ATOM 41 HT2 BGLCNA C 2 144.433 106.584 8.339 1.00 0.00 CARA
ATOM 42 HT3 BGLCNA C 2 142.839 106.305 7.506 1.00 0.00 CARA
ATOM 43 C3 BGLCNA C 2 143.713 109.860 11.487 1.00 2.00 CARA
ATOM 44 H3 BGLCNA C 2 144.811 109.701 11.549 1.00 0.00 CARA
ATOM 45 O3 BGLCNA C 2 143.404 110.512 10.261 1.00 2.00 CARA
ATOM 46 HO3 BGLCNA C 2 143.977 111.276 10.160 1.00 0.00 CARA
ATOM 47 C4 BGLCNA C 2 143.290 110.734 12.663 1.00 2.00 CARA
ATOM 48 H4 BGLCNA C 2 142.232 111.048 12.536 1.00 0.00 CARA
ATOM 49 O4 BGLCNA C 2 144.167 111.843 12.826 1.00 2.00 CARA
ATOM 50 C6 BGLCNA C 2 142.922 110.652 15.174 1.00 2.00 CARA
ATOM 51 H61 BGLCNA C 2 141.830 110.835 15.081 1.00 0.00 CARA
ATOM 52 H62 BGLCNA C 2 143.450 111.621 15.307 1.00 0.00 CARA
ATOM 53 O6 BGLCNA C 2 143.169 109.819 16.298 1.00 2.00 CARA
ATOM 54 HO6 BGLCNA C 2 142.491 109.141 16.340 1.00 0.00 CARA
ATOM 55 C1 BMAN C 3 143.840 112.992 12.021 1.00 2.00 CARA
ATOM 56 H1 BMAN C 3 142.753 112.988 11.791 1.00 0.00 CARA
ATOM 57 C5 BMAN C 3 144.274 114.056 9.949 1.00 2.00 CARA
ATOM 58 H5 BMAN C 3 143.187 114.076 9.721 1.00 0.00 CARA
ATOM 59 O5 BMAN C 3 144.564 112.941 10.842 1.00 2.00 CARA
ATOM 60 C2 BMAN C 3 144.221 114.233 12.831 1.00 2.00 CARA
ATOM 61 H2 BMAN C 3 143.634 114.275 13.773 1.00 0.00 CARA
ATOM 62 O2 BMAN C 3 145.631 114.137 13.144 1.00 2.00 CARA
ATOM 63 HO2 BMAN C 3 145.825 114.710 13.889 1.00 0.00 CARA
ATOM 64 C3 BMAN C 3 144.042 115.492 11.989 1.00 2.00 CARA
ATOM 65 H3 BMAN C 3 142.958 115.681 11.836 1.00 0.00 CARA
ATOM 66 O3 BMAN C 3 144.627 116.638 12.630 1.00 2.00 CARA
ATOM 67 C4 BMAN C 3 144.684 115.347 10.632 1.00 2.00 CARA
ATOM 68 H4 BMAN C 3 145.788 115.359 10.751 1.00 0.00 CARA
ATOM 69 O4 BMAN C 3 144.261 116.414 9.812 1.00 2.00 CARA
ATOM 70 HO4 BMAN C 3 145.027 116.929 9.549 1.00 0.00 CARA
ATOM 71 C6 BMAN C 3 145.010 113.882 8.681 1.00 2.00 CARA
ATOM 72 H61 BMAN C 3 146.094 113.742 8.879 1.00 0.00 CARA
ATOM 73 H62 BMAN C 3 144.871 114.770 8.028 1.00 0.00 CARA
ATOM 74 O6 BMAN C 3 144.482 112.728 8.046 1.00 2.00 CARA
ATOM 75 C1 AMAN C 4 143.632 117.596 13.016 1.00 2.00 CARA
ATOM 76 H1 AMAN C 4 142.848 117.660 12.231 1.00 0.00 CARA
ATOM 77 C5 AMAN C 4 143.951 117.088 15.353 1.00 2.00 CARA
ATOM 78 H5 AMAN C 4 144.730 116.322 15.149 1.00 0.00 CARA
ATOM 79 O5 AMAN C 4 143.059 117.178 14.224 1.00 2.00 CARA
ATOM 80 C2 AMAN C 4 144.293 118.984 13.182 1.00 2.00 CARA
ATOM 81 H2 AMAN C 4 144.676 119.341 12.202 1.00 0.00 CARA
ATOM 82 O2 AMAN C 4 143.325 119.899 13.673 1.00 2.00 CARA
ATOM 83 C3 AMAN C 4 145.311 118.895 14.295 1.00 2.00 CARA
ATOM 84 H3 AMAN C 4 146.068 118.125 14.033 1.00 0.00 CARA
ATOM 85 O3 AMAN C 4 145.990 120.124 14.525 1.00 2.00 CARA
ATOM 86 HO3 AMAN C 4 146.902 120.036 14.238 1.00 0.00 CARA
ATOM 87 C4 AMAN C 4 144.614 118.465 15.581 1.00 2.00 CARA
ATOM 88 H4 AMAN C 4 143.841 119.213 15.858 1.00 0.00 CARA
ATOM 89 O4 AMAN C 4 145.563 118.406 16.636 1.00 2.00 CARA
ATOM 90 HO4 AMAN C 4 145.956 119.274 16.752 1.00 0.00 CARA
ATOM 91 C6 AMAN C 4 143.109 116.647 16.531 1.00 2.00 CARA
ATOM 92 H61 AMAN C 4 142.164 117.230 16.572 1.00 0.00 CARA
ATOM 93 H62 AMAN C 4 143.669 116.783 17.481 1.00 0.00 CARA
ATOM 94 O6 AMAN C 4 142.806 115.249 16.345 1.00 2.00 CARA
ATOM 95 HO6 AMAN C 4 142.080 115.167 15.722 1.00 0.00 CARA
ATOM 96 C1 BGLCNA C 5 143.508 121.242 13.187 1.00 2.00 CARA
ATOM 97 H1 BGLCNA C 5 144.579 121.524 13.276 1.00 0.00 CARA
ATOM 98 C5 BGLCNA C 5 141.276 122.207 13.713 1.00 2.00 CARA
ATOM 99 H5 BGLCNA C 5 140.816 123.004 14.335 1.00 0.00 CARA
ATOM 100 O5 BGLCNA C 5 142.693 122.170 13.976 1.00 2.00 CARA
ATOM 101 C2 BGLCNA C 5 143.135 121.355 11.704 1.00 2.00 CARA
ATOM 102 H2 BGLCNA C 5 142.499 120.492 11.413 1.00 0.00 CARA
ATOM 103 N BGLCNA C 5 144.314 121.353 10.850 1.00 2.00 CARA
ATOM 104 HN BGLCNA C 5 144.357 120.608 10.189 1.00 0.00 CARA
ATOM 105 C BGLCNA C 5 145.286 122.270 10.923 1.00 2.00 CARA
ATOM 106 O BGLCNA C 5 145.255 123.187 11.736 1.00 2.00 CARA
ATOM 107 CT BGLCNA C 5 146.416 122.107 9.952 1.00 2.00 CARA
ATOM 108 HT1 BGLCNA C 5 146.023 122.156 8.914 1.00 0.00 CARA
ATOM 109 HT2 BGLCNA C 5 146.904 121.121 10.106 1.00 0.00 CARA
ATOM 110 HT3 BGLCNA C 5 147.155 122.923 10.096 1.00 0.00 CARA
ATOM 111 C3 BGLCNA C 5 142.299 122.604 11.468 1.00 2.00 CARA
ATOM 112 H3 BGLCNA C 5 142.850 123.499 11.827 1.00 0.00 CARA
ATOM 113 O3 BGLCNA C 5 142.030 122.756 10.078 1.00 2.00 CARA
ATOM 114 HO3 BGLCNA C 5 142.636 123.404 9.711 1.00 0.00 CARA
ATOM 115 C4 BGLCNA C 5 140.993 122.490 12.239 1.00 2.00 CARA
ATOM 116 H4 BGLCNA C 5 140.383 121.664 11.814 1.00 0.00 CARA
ATOM 117 O4 BGLCNA C 5 140.249 123.697 12.127 1.00 2.00 CARA
ATOM 118 HO4 BGLCNA C 5 140.073 123.871 11.199 1.00 0.00 CARA
ATOM 119 C6 BGLCNA C 5 140.700 120.889 14.181 1.00 2.00 CARA
ATOM 120 H61 BGLCNA C 5 141.040 120.076 13.504 1.00 0.00 CARA
ATOM 121 H62 BGLCNA C 5 139.591 120.944 14.165 1.00 0.00 CARA
ATOM 122 O6 BGLCNA C 5 141.118 120.580 15.503 1.00 2.00 CARA
ATOM 123 HO6 BGLCNA C 5 142.072 120.676 15.560 1.00 0.00 CARA
ATOM 124 C1 AMAN C 6 144.903 112.518 6.693 1.00 2.00 CARA
ATOM 125 H1 AMAN C 6 144.698 113.438 6.105 1.00 0.00 CARA
ATOM 126 C5 AMAN C 6 146.741 111.017 7.263 1.00 2.00 CARA
ATOM 127 H5 AMAN C 6 146.516 111.072 8.350 1.00 0.00 CARA
ATOM 128 O5 AMAN C 6 146.271 112.226 6.618 1.00 2.00 CARA
ATOM 129 C2 AMAN C 6 143.975 111.376 6.422 1.00 2.00 CARA
ATOM 130 H2 AMAN C 6 143.303 111.290 7.300 1.00 0.00 CARA
ATOM 131 O2 AMAN C 6 143.103 111.389 5.226 1.00 2.00 CARA
ATOM 132 C3 AMAN C 6 144.528 109.922 6.820 1.00 2.00 CARA
ATOM 133 H3 AMAN C 6 144.408 109.769 7.914 1.00 0.00 CARA
ATOM 134 O3 AMAN C 6 143.819 108.872 6.133 1.00 2.00 CARA
ATOM 135 HO3 AMAN C 6 142.926 108.818 6.482 1.00 0.00 CARA
ATOM 136 C4 AMAN C 6 146.047 109.793 6.654 1.00 2.00 CARA
ATOM 137 H4 AMAN C 6 146.298 109.722 5.574 1.00 0.00 CARA
ATOM 138 O4 AMAN C 6 146.463 108.575 7.332 1.00 2.00 CARA
ATOM 139 HO4 AMAN C 6 146.142 107.817 6.838 1.00 0.00 CARA
ATOM 140 C6 AMAN C 6 148.313 111.017 7.075 1.00 2.00 CARA
ATOM 141 H61 AMAN C 6 148.583 111.144 6.005 1.00 0.00 CARA
ATOM 142 H62 AMAN C 6 148.757 110.075 7.460 1.00 0.00 CARA
ATOM 143 O6 AMAN C 6 148.803 112.153 7.851 1.00 2.00 CARA
ATOM 144 HO6 AMAN C 6 148.407 112.958 7.510 1.00 0.00 CARA
ATOM 145 C1 BGLCNA C 7 143.575 111.572 3.883 1.00 2.00 CARA
ATOM 146 H1 BGLCNA C 7 143.972 110.603 3.511 1.00 0.00 CARA
ATOM 147 C5 BGLCNA C 7 145.015 112.568 2.441 1.00 2.00 CARA
ATOM 148 H5 BGLCNA C 7 145.133 111.537 2.044 1.00 0.00 CARA
ATOM 149 O5 BGLCNA C 7 144.562 112.512 3.793 1.00 2.00 CARA
ATOM 150 C2 BGLCNA C 7 142.310 112.042 3.078 1.00 2.00 CARA
ATOM 151 H2 BGLCNA C 7 141.800 112.879 3.601 1.00 0.00 CARA
ATOM 152 N BGLCNA C 7 141.409 110.906 3.002 1.00 2.00 CARA
ATOM 153 HN BGLCNA C 7 141.776 110.066 3.391 1.00 0.00 CARA
ATOM 154 C BGLCNA C 7 140.189 110.922 2.472 1.00 2.00 CARA
ATOM 155 O BGLCNA C 7 139.692 111.942 2.009 1.00 2.00 CARA
ATOM 156 CT BGLCNA C 7 139.468 109.606 2.481 1.00 2.00 CARA
ATOM 157 HT1 BGLCNA C 7 139.352 109.254 3.528 1.00 0.00 CARA
ATOM 158 HT2 BGLCNA C 7 140.054 108.853 1.911 1.00 0.00 CARA
ATOM 159 HT3 BGLCNA C 7 138.461 109.727 2.027 1.00 0.00 CARA
ATOM 160 C3 BGLCNA C 7 142.676 112.539 1.643 1.00 2.00 CARA
ATOM 161 H3 BGLCNA C 7 142.877 111.658 0.997 1.00 0.00 CARA
ATOM 162 O3 BGLCNA C 7 141.639 113.312 1.028 1.00 2.00 CARA
ATOM 163 HO3 BGLCNA C 7 140.789 112.915 1.234 1.00 0.00 CARA
ATOM 164 C4 BGLCNA C 7 143.981 113.328 1.623 1.00 2.00 CARA
ATOM 165 H4 BGLCNA C 7 143.820 114.336 2.060 1.00 0.00 CARA
ATOM 166 O4 BGLCNA C 7 144.428 113.433 0.276 1.00 2.00 CARA
ATOM 167 HO4 BGLCNA C 7 143.711 113.770 -0.266 1.00 0.00 CARA
ATOM 168 C6 BGLCNA C 7 146.397 113.153 2.471 1.00 2.00 CARA
ATOM 169 H61 BGLCNA C 7 146.438 114.006 3.182 1.00 0.00 CARA
ATOM 170 H62 BGLCNA C 7 146.690 113.501 1.457 1.00 0.00 CARA
ATOM 171 O6 BGLCNA C 7 147.299 112.136 2.900 1.00 2.00 CARA
ATOM 172 HO6 BGLCNA C 7 147.142 111.951 3.829 1.00 0.00 CARA
ATOM 173 C1 AFUC C 8 144.606 102.508 10.438 1.00 2.00 CARA
ATOM 174 H1 AFUC C 8 144.420 102.145 9.405 1.00 0.00 CARA
ATOM 175 C5 AFUC C 8 145.410 101.461 12.583 1.00 2.00 CARA
ATOM 176 H5 AFUC C 8 144.967 102.228 13.254 1.00 0.00 CARA
ATOM 177 O5 AFUC C 8 144.611 101.391 11.352 1.00 2.00 CARA
ATOM 178 C2 AFUC C 8 146.081 103.194 10.311 1.00 2.00 CARA
ATOM 179 H2 AFUC C 8 146.726 102.531 9.697 1.00 0.00 CARA
ATOM 180 O2 AFUC C 8 146.099 104.487 9.711 1.00 2.00 CARA
ATOM 181 HO2 AFUC C 8 146.210 104.390 8.762 1.00 0.00 CARA
ATOM 182 C3 AFUC C 8 146.886 103.209 11.635 1.00 2.00 CARA
ATOM 183 H3 AFUC C 8 146.461 103.971 12.323 1.00 0.00 CARA
ATOM 184 O3 AFUC C 8 148.255 103.529 11.384 1.00 2.00 CARA
ATOM 185 HO3 AFUC C 8 148.303 104.396 10.975 1.00 0.00 CARA
ATOM 186 C4 AFUC C 8 146.845 101.823 12.295 1.00 2.00 CARA
ATOM 187 H4 AFUC C 8 147.425 101.841 13.242 1.00 0.00 CARA
ATOM 188 O4 AFUC C 8 147.392 100.837 11.439 1.00 2.00 CARA
ATOM 189 HO4 AFUC C 8 148.307 101.060 11.250 1.00 0.00 CARA
ATOM 190 C6 AFUC C 8 145.259 100.116 13.294 1.00 2.00 CARA
ATOM 191 H61 AFUC C 8 144.185 99.900 13.478 1.00 0.00 CARA
ATOM 192 H62 AFUC C 8 145.787 100.143 14.271 1.00 0.00 CARA
ATOM 193 H63 AFUC C 8 145.681 99.305 12.663 1.00 0.00 CARA
ATOM 194 C1 AGLCNA C 1 140.597 125.976 25.884 1.00 2.00 CARB
ATOM 195 H11 AGLCNA C 1 139.536 126.302 25.842 1.00 0.00 CARB
ATOM 196 H12 AGLCNA C 1 140.943 125.995 26.940 1.00 0.00 CARB
ATOM 197 C5 AGLCNA C 1 142.805 126.562 25.056 1.00 2.00 CARB
ATOM 198 H5 AGLCNA C 1 143.225 126.631 26.082 1.00 0.00 CARB
ATOM 199 O5 AGLCNA C 1 141.406 126.882 25.100 1.00 2.00 CARB
ATOM 200 C2 AGLCNA C 1 140.723 124.563 25.327 1.00 2.00 CARB
ATOM 201 H2 AGLCNA C 1 140.359 124.541 24.278 1.00 0.00 CARB
ATOM 202 N AGLCNA C 1 139.936 123.616 26.097 1.00 2.00 CARB
ATOM 203 HN AGLCNA C 1 140.008 123.701 27.087 1.00 0.00 CARB
ATOM 204 C AGLCNA C 1 139.162 122.687 25.528 1.00 2.00 CARB
ATOM 205 O AGLCNA C 1 139.066 122.578 24.311 1.00 2.00 CARB
ATOM 206 CT AGLCNA C 1 138.418 121.786 26.467 1.00 2.00 CARB
ATOM 207 HT1 AGLCNA C 1 137.747 122.394 27.111 1.00 0.00 CARB
ATOM 208 HT2 AGLCNA C 1 139.138 121.240 27.113 1.00 0.00 CARB
ATOM 209 HT3 AGLCNA C 1 137.804 121.064 25.887 1.00 0.00 CARB
ATOM 210 C3 AGLCNA C 1 142.187 124.141 25.295 1.00 2.00 CARB
ATOM 211 H3 AGLCNA C 1 142.592 124.095 26.329 1.00 0.00 CARB
ATOM 212 O3 AGLCNA C 1 142.291 122.853 24.697 1.00 2.00 CARB
ATOM 213 HO3 AGLCNA C 1 143.192 122.722 24.393 1.00 0.00 CARB
ATOM 214 C4 AGLCNA C 1 143.017 125.150 24.513 1.00 2.00 CARB
ATOM 215 H4 AGLCNA C 1 142.720 125.120 23.443 1.00 0.00 CARB
ATOM 216 O4 AGLCNA C 1 144.394 124.817 24.640 1.00 2.00 CARB
ATOM 217 C6 AGLCNA C 1 143.466 127.624 24.204 1.00 2.00 CARB
ATOM 218 H61 AGLCNA C 1 144.433 127.238 23.817 1.00 0.00 CARB
ATOM 219 H62 AGLCNA C 1 143.650 128.530 24.820 1.00 0.00 CARB
ATOM 220 O6 AGLCNA C 1 142.652 127.989 23.098 1.00 2.00 CARB
ATOM 221 HO6 AGLCNA C 1 141.737 128.031 23.384 1.00 0.00 CARB
ATOM 222 C1 BGLCNA C 2 144.914 124.262 23.415 1.00 2.00 CARB
ATOM 223 H1 BGLCNA C 2 144.446 124.793 22.559 1.00 0.00 CARB
ATOM 224 C5 BGLCNA C 2 145.144 122.331 22.045 1.00 2.00 CARB
ATOM 225 H5 BGLCNA C 2 144.695 122.896 21.200 1.00 0.00 CARB
ATOM 226 O5 BGLCNA C 2 144.652 122.864 23.283 1.00 2.00 CARB
ATOM 227 C2 BGLCNA C 2 146.426 124.503 23.434 1.00 2.00 CARB
ATOM 228 H2 BGLCNA C 2 146.880 123.984 24.305 1.00 0.00 CARB
ATOM 229 N BGLCNA C 2 146.716 125.924 23.547 1.00 2.00 CARB
ATOM 230 HN BGLCNA C 2 146.250 126.510 22.889 1.00 0.00 CARB
ATOM 231 C BGLCNA C 2 147.549 126.430 24.465 1.00 2.00 CARB
ATOM 232 O BGLCNA C 2 148.145 125.715 25.271 1.00 2.00 CARB
ATOM 233 CT BGLCNA C 2 147.716 127.922 24.450 1.00 2.00 CARB
ATOM 234 HT1 BGLCNA C 2 147.087 128.374 25.247 1.00 0.00 CARB
ATOM 235 HT2 BGLCNA C 2 147.395 128.326 23.466 1.00 0.00 CARB
ATOM 236 HT3 BGLCNA C 2 148.779 128.183 24.639 1.00 0.00 CARB
ATOM 237 C3 BGLCNA C 2 147.086 123.906 22.187 1.00 2.00 CARB
ATOM 238 H3 BGLCNA C 2 146.775 124.469 21.282 1.00 0.00 CARB
ATOM 239 O3 BGLCNA C 2 148.500 124.000 22.337 1.00 2.00 CARB
ATOM 240 HO3 BGLCNA C 2 148.918 123.776 21.503 1.00 0.00 CARB
ATOM 241 C4 BGLCNA C 2 146.668 122.451 21.992 1.00 2.00 CARB
ATOM 242 H4 BGLCNA C 2 147.117 121.826 22.793 1.00 0.00 CARB
ATOM 243 O4 BGLCNA C 2 147.096 121.962 20.722 1.00 2.00 CARB
ATOM 244 C6 BGLCNA C 2 144.640 120.907 21.934 1.00 2.00 CARB
ATOM 245 H61 BGLCNA C 2 145.415 120.284 21.439 1.00 0.00 CARB
ATOM 246 H62 BGLCNA C 2 143.712 120.896 21.324 1.00 0.00 CARB
ATOM 247 O6 BGLCNA C 2 144.347 120.328 23.197 1.00 2.00 CARB
ATOM 248 HO6 BGLCNA C 2 143.567 120.752 23.562 1.00 0.00 CARB
ATOM 249 C1 BMAN C 3 148.443 121.438 20.691 1.00 2.00 CARB
ATOM 250 H1 BMAN C 3 148.731 121.089 21.706 1.00 0.00 CARB
ATOM 251 C5 BMAN C 3 150.686 122.052 20.108 1.00 2.00 CARB
ATOM 252 H5 BMAN C 3 151.079 121.687 21.081 1.00 0.00 CARB
ATOM 253 O5 BMAN C 3 149.314 122.453 20.278 1.00 2.00 CARB
ATOM 254 C2 BMAN C 3 148.509 120.195 19.726 1.00 2.00 CARB
ATOM 255 H2 BMAN C 3 147.935 119.350 20.163 1.00 0.00 CARB
ATOM 256 O2 BMAN C 3 147.953 120.523 18.470 1.00 2.00 CARB
ATOM 257 HO2 BMAN C 3 147.658 121.436 18.488 1.00 0.00 CARB
ATOM 258 C3 BMAN C 3 149.976 119.755 19.482 1.00 2.00 CARB
ATOM 259 H3 BMAN C 3 150.406 119.409 20.446 1.00 0.00 CARB
ATOM 260 O3 BMAN C 3 150.125 118.688 18.515 1.00 2.00 CARB
ATOM 261 C4 BMAN C 3 150.802 120.938 19.061 1.00 2.00 CARB
ATOM 262 H4 BMAN C 3 150.442 121.312 18.079 1.00 0.00 CARB
ATOM 263 O4 BMAN C 3 152.185 120.547 18.914 1.00 2.00 CARB
ATOM 264 HO4 BMAN C 3 152.296 120.100 18.072 1.00 0.00 CARB
ATOM 265 C6 BMAN C 3 151.389 123.274 19.618 1.00 2.00 CARB
ATOM 266 H61 BMAN C 3 151.021 123.562 18.610 1.00 0.00 CARB
ATOM 267 H62 BMAN C 3 152.486 123.104 19.571 1.00 0.00 CARB
ATOM 268 O6 BMAN C 3 151.090 124.286 20.555 1.00 2.00 CARB
ATOM 269 C1 AMAN C 4 152.045 125.333 20.303 1.00 2.00 CARB
ATOM 270 H1 AMAN C 4 153.018 124.892 19.996 1.00 0.00 CARB
ATOM 271 C5 AMAN C 4 150.206 126.590 19.508 1.00 2.00 CARB
ATOM 272 H5 AMAN C 4 149.562 125.734 19.801 1.00 0.00 CARB
ATOM 273 O5 AMAN C 4 151.538 126.136 19.270 1.00 2.00 CARB
ATOM 274 C2 AMAN C 4 152.264 126.142 21.606 1.00 2.00 CARB
ATOM 275 H2 AMAN C 4 152.382 125.453 22.469 1.00 0.00 CARB
ATOM 276 O2 AMAN C 4 153.501 126.954 21.439 1.00 2.00 CARB
ATOM 277 C3 AMAN C 4 150.915 126.952 21.907 1.00 2.00 CARB
ATOM 278 H3 AMAN C 4 150.106 126.217 22.100 1.00 0.00 CARB
ATOM 279 O3 AMAN C 4 150.947 127.854 23.026 1.00 2.00 CARB
ATOM 280 HO3 AMAN C 4 150.675 127.382 23.816 1.00 0.00 CARB
ATOM 281 C4 AMAN C 4 150.273 127.624 20.647 1.00 2.00 CARB
ATOM 282 H4 AMAN C 4 150.889 128.493 20.330 1.00 0.00 CARB
ATOM 283 O4 AMAN C 4 148.978 128.082 20.958 1.00 2.00 CARB
ATOM 284 HO4 AMAN C 4 149.036 128.725 21.669 1.00 0.00 CARB
ATOM 285 C6 AMAN C 4 149.662 127.103 18.184 1.00 2.00 CARB
ATOM 286 H61 AMAN C 4 148.551 127.109 18.203 1.00 0.00 CARB
ATOM 287 H62 AMAN C 4 150.014 126.458 17.350 1.00 0.00 CARB
ATOM 288 O6 AMAN C 4 150.134 128.427 17.983 1.00 2.00 CARB
ATOM 289 HO6 AMAN C 4 151.078 128.399 17.808 1.00 0.00 CARB
ATOM 290 C1 BGLCNA C 5 153.825 127.998 22.374 1.00 2.00 CARB
ATOM 291 H1 BGLCNA C 5 153.021 128.100 23.134 1.00 0.00 CARB
ATOM 292 C5 BGLCNA C 5 154.997 129.283 20.603 1.00 2.00 CARB
ATOM 293 H5 BGLCNA C 5 155.333 130.336 20.490 1.00 0.00 CARB
ATOM 294 O5 BGLCNA C 5 153.936 129.231 21.578 1.00 2.00 CARB
ATOM 295 C2 BGLCNA C 5 155.110 127.798 23.223 1.00 2.00 CARB
ATOM 296 H2 BGLCNA C 5 155.330 126.715 23.335 1.00 0.00 CARB
ATOM 297 N BGLCNA C 5 154.908 128.370 24.544 1.00 2.00 CARB
ATOM 298 HN BGLCNA C 5 154.115 128.968 24.624 1.00 0.00 CARB
ATOM 299 C BGLCNA C 5 155.701 128.137 25.596 1.00 2.00 CARB
ATOM 300 O BGLCNA C 5 156.658 127.365 25.535 1.00 2.00 CARB
ATOM 301 CT BGLCNA C 5 155.343 128.881 26.859 1.00 2.00 CARB
ATOM 302 HT1 BGLCNA C 5 154.315 128.602 27.175 1.00 0.00 CARB
ATOM 303 HT2 BGLCNA C 5 155.378 129.976 26.673 1.00 0.00 CARB
ATOM 304 HT3 BGLCNA C 5 156.054 128.611 27.668 1.00 0.00 CARB
ATOM 305 C3 BGLCNA C 5 156.308 128.476 22.551 1.00 2.00 CARB
ATOM 306 H3 BGLCNA C 5 156.321 129.551 22.830 1.00 0.00 CARB
ATOM 307 O3 BGLCNA C 5 157.554 127.902 22.936 1.00 2.00 CARB
ATOM 308 HO3 BGLCNA C 5 157.529 127.701 23.874 1.00 0.00 CARB
ATOM 309 C4 BGLCNA C 5 156.177 128.416 21.040 1.00 2.00 CARB
ATOM 310 H4 BGLCNA C 5 156.008 127.365 20.720 1.00 0.00 CARB
ATOM 311 O4 BGLCNA C 5 157.388 128.909 20.473 1.00 2.00 CARB
ATOM 312 HO4 BGLCNA C 5 158.116 128.708 21.066 1.00 0.00 CARB
ATOM 313 C6 BGLCNA C 5 154.397 128.866 19.279 1.00 2.00 CARB
ATOM 314 H61 BGLCNA C 5 154.524 129.686 18.541 1.00 0.00 CARB
ATOM 315 H62 BGLCNA C 5 153.315 128.654 19.414 1.00 0.00 CARB
ATOM 316 O6 BGLCNA C 5 155.025 127.698 18.769 1.00 2.00 CARB
ATOM 317 HO6 BGLCNA C 5 155.960 127.876 18.641 1.00 0.00 CARB
ATOM 318 C1 AMAN C 6 149.800 117.454 19.200 1.00 2.00 CARB
ATOM 319 H1 AMAN C 6 149.693 117.665 20.285 1.00 0.00 CARB
ATOM 320 C5 AMAN C 6 148.556 116.737 17.292 1.00 2.00 CARB
ATOM 321 H5 AMAN C 6 148.564 117.747 16.830 1.00 0.00 CARB
ATOM 322 O5 AMAN C 6 148.599 116.882 18.727 1.00 2.00 CARB
ATOM 323 C2 AMAN C 6 150.973 116.522 18.937 1.00 2.00 CARB
ATOM 324 H2 AMAN C 6 151.888 116.941 19.408 1.00 0.00 CARB
ATOM 325 O2 AMAN C 6 150.746 115.202 19.478 1.00 2.00 CARB
ATOM 326 HO2 AMAN C 6 149.804 115.018 19.468 1.00 0.00 CARB
ATOM 327 C3 AMAN C 6 151.122 116.325 17.447 1.00 2.00 CARB
ATOM 328 H3 AMAN C 6 151.420 117.279 16.961 1.00 0.00 CARB
ATOM 329 O3 AMAN C 6 152.139 115.342 17.226 1.00 2.00 CARB
ATOM 330 HO3 AMAN C 6 152.047 114.645 17.880 1.00 0.00 CARB
ATOM 331 C4 AMAN C 6 149.761 115.927 16.766 1.00 2.00 CARB
ATOM 332 H4 AMAN C 6 149.573 114.849 16.952 1.00 0.00 CARB
ATOM 333 O4 AMAN C 6 149.793 116.127 15.358 1.00 2.00 CARB
ATOM 334 HO4 AMAN C 6 148.919 115.960 14.999 1.00 0.00 CARB
ATOM 335 C6 AMAN C 6 147.245 116.082 16.923 1.00 2.00 CARB
ATOM 336 H61 AMAN C 6 146.413 116.528 17.509 1.00 0.00 CARB
ATOM 337 H62 AMAN C 6 147.292 114.989 17.119 1.00 0.00 CARB
ATOM 338 O6 AMAN C 6 147.019 116.302 15.548 1.00 2.00 CARB
ATOM 339 HO6 AMAN C 6 146.529 117.120 15.439 1.00 0.00 CARB
TER 340 AMAN 6
END
However, this error keeps coming up:
Fatal error:
Atom N in residue AGLC 0 was not found in rtp entry AGLC with 24 atoms
while sorting atoms.
.
For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation
It is wierd because the AGLCNA is showing a N, but the error reads AGLC (this is from the rtp file):
[ AGLC ]
; 4C1 alpha-D-glucose
[ atoms ]
C1 CC3162 0.3400 1
H1 HCA1 0.0900 1
O1 OC311 -0.6500 1
HO1 HCP1 0.4200 1
C5 CC3163 0.1100 1
H5 HCA1 0.0900 1
O5 OC3C61 -0.4000 1
C2 CC3161 0.1400 2
H2 HCA1 0.0900 2
O2 OC311 -0.6500 2
HO2 HCP1 0.4200 2
C3 CC3161 0.1400 3
H3 HCA1 0.0900 3
O3 OC311 -0.6500 3
HO3 HCP1 0.4200 3
C4 CC3161 0.1400 4
H4 HCA1 0.0900 4
O4 OC311 -0.6500 4
HO4 HCP1 0.4200 4
C6 CC321 0.0500 5
H61 HCA2 0.0900 5
H62 HCA2 0.0900 5
O6 OC311 -0.6500 5
HO6 HCP1 0.4200 5
[ bonds ]
C1 O1
C1 H1
O1 HO1
C1 O5
C1 C2
C2 H2
C2 O2
O2 HO2
C2 C3
C3 H3
C3 O3
O3 HO3
C3 C4
C4 H4
C4 O4
O4 HO4
C4 C5
C5 H5
C5 C6
C6 H61
C6 H62
C6 O6
O6 HO6
C5 O5
[ AGLCA ]
; 4C1 alpha-D-glucoronic acid
[ atoms ]
C1 CC3162 0.3400 1
H1 HCA1 0.0900 1
O1 OC311 -0.6500 1
HO1 HCP1 0.4200 1
C5 CC3163 0.1100 1
H5 HCA1 0.0900 1
O5 OC3C61 -0.4000 1
C2 CC3161 0.1400 2
H2 HCA1 0.0900 2
O2 OC311 -0.6500 2
HO2 HCP1 0.4200 2
C3 CC3161 0.1400 3
H3 HCA1 0.0900 3
O3 OC311 -0.6500 3
HO3 HCP1 0.4200 3
C4 CC3161 0.1400 4
H4 HCA1 0.0900 4
O4 OC311 -0.6500 4
HO4 HCP1 0.4200 4
C6 CC2O2 0.5200 5
O61 OC2D2 -0.7600 5
O62 OC2D2 -0.7600 5
[ bonds ]
C1 O1
C1 H1
O1 HO1
C1 O5
C1 C2
C2 H2
C2 O2
O2 HO2
C2 C3
C3 H3
C3 O3
O3 HO3
C3 C4
C4 H4
C4 O4
O4 HO4
C4 C5
C5 H5
C5 C6
C6 O61
C6 O62
C5 O5
[ impropers ]
C6 C5 O62 O61
[ AGLCNA ]
; 2-acetyl-2-deoxy-alpha-D-glucosamine
[ atoms ]
C1 CC3162 0.3400 1
H1 HCA1 0.0900 1
O1 OC311 -0.6500 1
HO1 HCP1 0.4200 1
C5 CC3163 0.1100 1
H5 HCA1 0.0900 1
O5 OC3C61 -0.4000 1
C2 CC3161 0.0700 2
H2 HCA1 0.0900 2
N NC2D1 -0.4700 2
HN HCP1 0.3100 2
C CC2O1 0.5100 3
O OC2D1 -0.5100 3
CT CC331 -0.2700 4
HT1 HCA3 0.0900 4
HT2 HCA3 0.0900 4
HT3 HCA3 0.0900 4
C3 CC3161 0.1400 5
H3 HCA1 0.0900 5
O3 OC311 -0.6500 5
HO3 HCP1 0.4200 5
C4 CC3161 0.1400 6
H4 HCA1 0.0900 6
O4 OC311 -0.6500 6
HO4 HCP1 0.4200 6
C6 CC321 0.0500 7
H61 HCA2 0.0900 7
H62 HCA2 0.0900 7
O6 OC311 -0.6500 7
HO6 HCP1 0.4200 7
[ bonds ]
C1 O1
C1 H1
O1 HO1
C1 O5
C1 C2
C2 H2
C2 N
N HN
C2 C3
C3 H3
C3 O3
O3 HO3
C3 C4
C4 H4
C4 O4
O4 HO4
C4 C5
C5 H5
C5 C6
C6 H61
C6 H62
C6 O6
O6 HO6
C5 O5
N C
C O
C CT
CT HT1
CT HT2
CT HT3
[ impropers ]
C CT N O
N C C2 HN
Should I rename them in the rtp file? And I noticed the HO6 HCP1 0.4200 7 in AGLCNA, but CHARMM-GUI did not generate this, will this also cause an issue after I finish this problem?
Thanks,
Heather