Hi, This is the warning message I received while preparing the topology. It occurred for one chain of the protein.
Making bonds... Warning: Long Bond (2429-2431 = 0.80585 nm) Number of bonds was 4137, now 4136 Generating angles, dihedrals and pairs... Before cleaning: 10853 pairs Before cleaning: 10993 dihedrals Keeping all generated dihedrals Making cmap torsions...There are 10993 dihedrals, 841 impropers, 7477 angles 10769 pairs, 4136 bonds and 0 virtual sites Total mass 29166.760 a.m.u. Total charge 5.000 e I checked the two atoms mentioned in the warning part and found that they are in two residues of the protein chain in question. I am not sure if in physiological pH they bond with each other or not. This is the raw data from the pdb file : ATOM 2429 OG1 THR H 229 24.393 41.044 35.727 1.00 2.93 O ATOM 2430 CG2 THR H 229 23.066 40.670 37.642 1.00 6.21 C ATOM 2431 N HIS H 230 25.280 38.177 39.029 1.00 10.19 N Should I stop this bond making by somehow ? Below the warning it is written : Number of bonds was 4137, now 4136 , so did pdb2gmx remove this bond ? This was my pdb2gmx command : pdb2gmx_467 -f input.pdb -o complex.gro -p topol.top and I use AMBER99SB ( with parmbsc0 for the DNA part ) , TIP3P water. Thanks & Regards Agnivo Gosai Grad Student, Iowa State University. -- 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.