<DIV>Hi Mark,</DIV> <DIV>I checked my .top file and I saw that there is no q0 column under the [dihedrals] in the complex topology file but there is q0 column in the ligand protein .top file.Dou you think that it is the source of my problem?Thanks very much.</DIV> <DIV>Fulya<BR><BR><BR><B><I>Mark Abraham <Mark.Abraham@anu.edu.au></I></B> wrote:</DIV> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">fulya caglar wrote:<BR>> Hi all!<BR>> I have a protein-protein complex in my simulation so I used the pdb2gmx <BR>> command <BR>> for getting the .itp file. <BR><BR>pdb2gmx generates .top files, technically speaking.<BR><BR>> Then i added the corresponding .itp file in <BR>> the top file .<BR>> While running the grompp i am getting the following error:<BR>> <BR>> ERROR 1 [file "drg.itp", line 7]:<BR>> Incorrect number of atomtypes for dihedral (4 instead of
2 or 4)<BR>> ERROR 2 [file "drg.itp", line 8]:<BR>> Incorrect number of atomtypes for dihedral (4 instead of 2 or 4)<BR>> ERROR 3 [file "drg.itp", line 9]:<BR>> Incorrect number of atomtypes for dihedral (4 instead of 2 or <BR>> 4)..............<BR>> <BR>> But when I checked the .itp file it is exactly same the .itp file of my <BR>> successful simulations of the ligand protein.<BR>> I would be very grateful to know why I get this type of error and what <BR>> can I do about this. Thanks very much.<BR><BR>Last time I saw something like this it was the dihedral type changing <BR>from one setting to another (or to or from a default). Check chapter <BR>five and the first section of your .top files. Do let me know what the <BR>problem was and I'll FAQ it for the Wiki.<BR><BR>Mark<BR>_______________________________________________<BR>gmx-users mailing list gmx-users@gromacs.org<BR>http://www.gromacs.org/mailman/listinfo/gmx-users<BR>Please search the
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