Dear users.
I'm trying to build the file .top for a molecule with opls FF. To do this I used MKTOP but when I run grompp I get this error: "ERROR 23 [file nor.top, line 227]: No default Ryckaert-Bell. types" This is my file .top: [ moleculetype ] ; Name nrexcl MOL 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 opls_268 1 MOL O1 1 -0.61100 15.9994 2 opls_270 1 MOL H1 1 0.44100 1.008 3 opls_267 1 MOL C1 1 0.81100 12.011 4 opls_269 1 MOL O2 1 -0.54900 15.9994 5 opls_141 1 MOL C2 2 -0.52100 12.011 6 opls_145 1 MOL C3 3 0.07300 12.011 7 opls_140 1 MOL H2 3 0.14200 1.008 8 opls_280 1 MOL C4 4 0.62500 12.011 9 opls_281 1 MOL O3 4 -578.00000 15.9994 10 opls_145 1 MOL C5 5 -0.12600 12.011 11 opls_145B 1 MOL C6 6 0.13300 12.011 12 opls_145 1 MOL C7 7 -0.26700 12.011 13 opls_146 1 MOL H3 7 0.19900 1.008 14 opls_718 1 MOL C8 8 0.27000 12.011 15 opls_719 1 MOL F1 8 -0.18000 18.9984 16 opls_145 1 MOL C9 9 0.03900 12.011 17 opls_145 1 MOL C10 10 -0.24200 12.011 18 opls_146 1 MOL H4 10 0.15800 1.008 19 opls_902 1 MOL N1 9 -0.11600 14.0067 20 opls_908 1 MOL C11 11 -0.12000 12.011 21 opls_140 1 MOL H5 11 0.09300 1.008 22 opls_140 1 MOL H6 11 0.07400 1.008 23 opls_907 1 MOL C12 12 0.11300 12.011 24 opls_140 1 MOL H7 12 0.07600 1.008 25 opls_140 1 MOL H8 12 0.05500 1.008 26 opls_908 1 MOL C13 13 -0.12400 12.011 27 opls_140 1 MOL H9 13 0.07300 1.008 28 opls_140 1 MOL H10 13 0.07700 1.008 29 opls_907 1 MOL C14 14 0.10200 12.011 30 opls_140 1 MOL H11 14 0.08500 1.008 31 opls_140 1 MOL H12 14 0.05300 1.008 32 opls_901 1 MOL N2 12 -0.71000 14.0067 33 opls_910 1 MOL H13 12 0.35700 1.008 34 opls_902 1 MOL N3 3 -0.11200 14.0067 35 opls_908 1 MOL C15 15 0.19100 12.011 36 opls_140 1 MOL H14 15 0.03700 1.008 37 opls_140 1 MOL H15 15 0.00000 1.008 38 opls_135 1 MOL C16 16 -0.26000 12.011 39 opls_140 1 MOL H16 16 0.08900 1.008 40 opls_140 1 MOL H17 16 0.08000 1.008 41 opls_140 1 MOL H18 16 0.07500 1.008 [ bonds ] 1 2 1 0.099 462750.4 1 3 1 0.133 376560.0 3 4 1 0.121 476976.0 3 5 1 0.150 343088.0 5 6 1 0.137 357313.6 5 8 1 0.145 343088.0 6 7 1 0.108 284512.0 6 34 1 0.135 402500.8 8 9 1 0.125 476976.0 8 10 1 0.147 334720.0 10 11 1 0.141 392459.2 10 12 1 0.141 392459.2 11 17 1 0.141 392459.2 11 34 1 0.140 200000.0 12 13 1 0.108 307105.6 12 14 1 0.136 392459.2 14 15 1 0.135 351456.0 14 16 1 0.142 392459.2 16 17 1 0.140 392459.2 16 19 1 0.140 402500.8 17 18 1 0.108 307105.6 19 20 1 0.148 319657.6 19 26 1 0.146 319657.6 20 21 1 0.109 284512.0 20 22 1 0.110 284512.0 20 23 1 0.153 224262.4 23 24 1 0.109 284512.0 23 25 1 0.109 284512.0 23 32 1 0.146 319657.6 26 27 1 0.109 284512.0 26 28 1 0.111 284512.0 26 29 1 0.154 224262.4 29 30 1 0.110 284512.0 29 31 1 0.109 284512.0 29 32 1 0.146 319657.6 32 33 1 0.102 363171.2 34 35 1 0.147 319657.6 35 36 1 0.109 284512.0 35 37 1 0.109 284512.0 35 38 1 0.153 224262.4 38 39 1 0.109 284512.0 38 40 1 0.109 284512.0 38 41 1 0.109 284512.0 [ angles ] 1 3 4 1 122.613 669.440 1 3 5 1 115.207 585.760 2 1 3 1 108.493 292.880 3 5 6 1 117.303 585.760 3 5 8 1 122.815 585.760 4 3 5 1 122.180 669.440 5 6 7 1 118.516 418.400 5 6 34 1 124.720 669.440 5 8 9 1 123.231 669.440 5 8 10 1 115.012 585.760 6 5 8 1 119.879 585.760 6 34 11 1 119.618 669.440 6 34 35 1 118.344 418.400 7 6 34 1 116.763 669.440 8 10 11 1 121.987 585.760 8 10 12 1 119.361 711.280 9 8 10 1 121.756 669.440 10 11 17 1 119.731 527.184 10 11 34 1 118.777 669.440 10 12 13 1 118.733 292.880 10 12 14 1 120.570 527.184 11 10 12 1 118.650 527.184 11 17 16 1 121.908 527.184 11 17 18 1 119.847 292.880 11 34 35 1 121.996 669.440 12 14 15 1 118.664 669.440 12 14 16 1 122.613 527.184 13 12 14 1 120.674 292.880 14 16 17 1 116.514 527.184 14 16 19 1 120.514 585.760 15 14 16 1 118.701 669.440 16 17 18 1 118.239 292.880 16 19 20 1 118.014 418.400 16 19 26 1 118.505 418.400 17 16 19 1 122.909 585.760 17 11 34 1 121.479 669.440 19 20 21 1 109.602 292.880 19 20 22 1 109.264 292.880 19 20 23 1 110.216 470.281 19 26 27 1 108.879 292.880 19 26 28 1 111.356 292.880 19 26 29 1 109.952 470.281 20 19 26 1 112.364 433.462 20 23 24 1 108.725 313.800 20 23 25 1 109.654 313.800 20 23 32 1 113.538 470.281 21 20 22 1 107.958 276.144 21 20 23 1 110.212 313.800 22 20 23 1 109.548 313.800 23 32 29 1 110.898 433.462 23 32 33 1 109.659 292.880 24 23 25 1 107.559 276.144 24 23 32 1 108.141 292.880 25 23 32 1 109.046 292.880 26 29 30 1 108.376 313.800 26 29 31 1 109.441 313.800 26 29 32 1 114.130 470.281 27 26 28 1 107.895 276.144 27 26 29 1 109.290 313.800 28 26 29 1 109.422 313.800 29 32 33 1 109.749 292.880 30 29 31 1 107.504 276.144 30 29 32 1 107.978 292.880 31 29 32 1 109.197 292.880 34 35 36 1 106.499 292.880 34 35 37 1 108.568 292.880 34 35 38 1 113.397 470.281 35 38 39 1 110.715 313.800 35 38 40 1 111.818 313.800 35 38 41 1 109.750 313.800 36 35 37 1 106.377 276.144 36 35 38 1 110.144 313.800 37 35 38 1 111.500 313.800 39 38 40 1 108.100 276.144 39 38 41 1 108.087 276.144 40 38 41 1 108.258 276.144 [ dihedrals ] 2 1 3 4 3 2 1 3 5 3 1 3 5 6 3 4 3 5 6 3 1 3 5 8 3 4 3 5 8 3 3 5 6 7 3 8 5 6 7 3 3 5 6 34 3 8 5 6 34 3 3 5 8 9 3 6 5 8 9 3 3 5 8 10 3 6 5 8 10 3 5 6 34 11 3 7 6 34 11 3 5 6 34 35 3 7 6 34 35 3 5 8 10 11 3 9 8 10 11 3 5 8 10 12 3 9 8 10 12 3 8 10 11 17 3 12 10 11 17 3 8 10 11 34 3 12 10 11 34 3 8 10 12 13 3 11 10 12 13 3 8 10 12 14 3 11 10 12 14 3 10 11 17 16 3 34 11 17 16 3 10 11 17 18 3 34 11 17 18 3 10 11 34 6 3 17 11 34 6 3 10 11 34 35 3 17 11 34 35 3 10 12 14 15 3 13 12 14 15 3 10 12 14 16 3 13 12 14 16 3 12 14 16 17 3 15 14 16 17 3 12 14 16 19 3 15 14 16 19 3 14 16 17 11 3 19 16 17 11 3 14 16 17 18 3 19 16 17 18 3 14 16 19 20 3 17 16 19 20 3 14 16 19 26 3 17 16 19 26 3 16 19 20 21 3 26 19 20 21 3 16 19 20 22 3 26 19 20 22 3 16 19 20 23 3 26 19 20 23 3 16 19 26 27 3 20 19 26 27 3 16 19 26 28 3 20 19 26 28 3 16 19 26 29 3 20 19 26 29 3 19 20 23 24 3 21 20 23 24 3 22 20 23 24 3 19 20 23 25 3 21 20 23 25 3 22 20 23 25 3 19 20 23 32 3 21 20 23 32 3 22 20 23 32 3 20 23 32 29 3 24 23 32 29 3 25 23 32 29 3 20 23 32 33 3 24 23 32 33 3 25 23 32 33 3 19 26 29 30 3 27 26 29 30 3 28 26 29 30 3 19 26 29 31 3 27 26 29 31 3 28 26 29 31 3 19 26 29 32 3 27 26 29 32 3 28 26 29 32 3 26 29 32 23 3 30 29 32 23 3 31 29 32 23 3 26 29 32 33 3 30 29 32 33 3 31 29 32 33 3 6 34 35 36 3 11 34 35 36 3 6 34 35 37 3 11 34 35 37 3 6 34 35 38 3 11 34 35 38 3 34 35 38 39 3 36 35 38 39 3 37 35 38 39 3 34 35 38 40 3 36 35 38 40 3 37 35 38 40 3 34 35 38 41 3 36 35 38 41 3 37 35 38 41 3 [ dihedrals ] 1 4 3 0 1 improper_O_C_X_Y 3 6 5 8 1 improper_Z_CM_X_Y 5 7 6 34 1 improper_Z_CA_X_Y 5 10 8 9 1 improper_O_C_X_Y 8 11 10 12 1 improper_Z_CA_X_Y 10 13 12 14 1 improper_Z_CA_X_Y 12 15 14 16 1 improper_Z_CA_X_Y 14 17 16 19 1 improper_Z_CA_X_Y 16 11 17 18 1 improper_Z_CA_X_Y [ pairs ] 4 2 1 5 2 1 6 1 1 6 4 1 8 1 1 8 4 1 7 3 1 7 8 1 34 3 1 34 8 1 9 3 1 9 6 1 10 3 1 10 6 1 11 5 1 11 7 1 35 5 1 35 7 1 11 5 1 11 9 1 12 5 1 12 9 1 17 8 1 17 12 1 34 8 1 34 12 1 13 8 1 13 11 1 14 8 1 14 11 1 16 10 1 16 34 1 18 10 1 18 34 1 6 10 1 6 17 1 35 10 1 35 17 1 15 10 1 15 13 1 16 10 1 16 13 1 17 12 1 17 15 1 19 12 1 19 15 1 11 14 1 11 19 1 18 14 1 18 19 1 20 14 1 20 17 1 26 14 1 26 17 1 21 16 1 21 26 1 22 16 1 22 26 1 23 16 1 23 26 1 27 16 1 27 20 1 28 16 1 28 20 1 29 16 1 29 20 1 24 19 1 24 21 1 24 22 1 25 19 1 25 21 1 25 22 1 32 19 1 32 21 1 32 22 1 29 20 1 29 24 1 29 25 1 33 20 1 33 24 1 33 25 1 30 19 1 30 27 1 30 28 1 31 19 1 31 27 1 31 28 1 32 19 1 32 27 1 32 28 1 23 26 1 23 30 1 23 31 1 33 26 1 33 30 1 33 31 1 36 6 1 36 11 1 37 6 1 37 11 1 38 6 1 38 11 1 39 34 1 39 36 1 39 37 1 40 34 1 40 36 1 40 37 1 41 34 1 41 36 1 41 37 1 [ system ] ; Name nor [ molecules ] ; Compound #mols MOL 1 Where is the problem? I use gromacs 5.0.4 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.