Dear Gromacs-Users, I am using Gromos96 43a1 FF extended to include phosphorylated residues. I have a peptide-capped with 17 aminoacids. When I tried to add ions to the virtual box I obtained these error
ERROR 1 [file topol.top, line 566]: No default G96Angle types ERROR 2 [file topol.top, line 801]: No default Proper Dih. types The second error was resolved by modified the archive "residuetypes.dat". I only add this line "SEP Protein" To be honest I don't know how to resolve the ERROR 1. If someone could help me I will appreciate. Eduardo grompp -f ions.mdp -c newbox_solv.gro -p topol.top -o ions.tpr ERROR 1 [file topol.top, line 566]: No default G96Angle types topol.top [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 newbox_solc.gro 1ACE CA 1 2.759 1.040 1.830 1ACE C 2 2.881 1.130 1.839 1ACE O 3 2.988 1.083 1.878 2SER N 4 2.872 1.258 1.805 aminoacids.rtp [ ACE ] [ atoms ] CA CH3 0.000 0 C C 0.380 1 O O -0.380 1 [ bonds ] C CA gb_26 C O gb_4 C +N gb_9 [ angles ] CA C +N ga_18 O C +N ga_32 [ impropers ] C CA +N O gi_1 ERROR 2 [file topol.top, line 801]: No default Proper Dih. types topol.top [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 72 71 73 74 1 H N CA CB newbox_sol.gro 10SEP N 71 2.348 2.562 2.883 10SEP H 72 2.446 2.556 2.863 10SEP CA 73 2.260 2.594 2.768 10SEP CB 74 2.186 2.467 2.720 10SEP OG 75 2.110 2.424 2.827 10SEP P 76 2.001 2.314 2.797 10SEP O1P 77 2.066 2.200 2.732 10SEP O2P 78 1.949 2.275 2.928 10SEP O3P 79 1.895 2.372 2.710 10SEP C 80 2.164 2.714 2.789 10SEP O 81 2.051 2.714 2.741 aminoacids.rtp [ SEP ]tar -zcvf prog-1-jan-2005.tar.gz /home/jerry/prog [ atoms ] N N -0.28000 0 H H 0.28000 0 CA CH1 0.00000 1 CB CH2 0.00000 2 OG OA -0.36000 2 P P 0.94000 2 O1P OP -0.86000 2 O2P OP -0.86000 2 O3P OP -0.86000 2 C C 0.380 3 O O -0.380 3 [ bonds ] N H gb_2 N CA gb_20 CA C gb_26 C O gb_4 C +N gb_9 CA CB gb_26 CB OG gb_17 OG P gb_27 P O1P gb_23 P O2P gb_23 P O3P gb_23 [ angles ] ; ai aj ak gromos type -C N H ga_31 H N CA ga_17 -C N CA ga_30 N CA C ga_12 CA C +N ga_18 CA C O ga_29 O C +N ga_32 N CA CB ga_12 C CA CB ga_12 CA CB OG ga_12 CB OG P ga_25 OG P O1P ga_13 OG P O2P ga_13 OG P O3P ga_13 O1P P O2P ga_28 O1P P O3P ga_28 O2P P O3P ga_28 [ impropers ] ; ai aj ak al gromos type N -C CA H gi_1 C CA +N O gi_1 CA N C CB gi_2 [ dihedrals ] ; ai aj ak al gromos type -CA -C N CA gd_4 -C N CA C gd_19 N CA C +N gd_20 N CA CB OG gd_17 CA CB OG P gd_14 CB OG P O1P gd_11 ----- Eduardo Villarreal RamÃrez Postdoctoral Research Fellow Mineralized Tissue Laboratory, Hospital for Special Surgery. -- View this message in context: http://gromacs.5086.n6.nabble.com/ERROR-No-default-G96Angle-types-tp5006044.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists