[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4)

[fulya caglar]

Hi Mark,
  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.
  Fulya


Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
  fulya caglar wrote:
> Hi all!
> I have a protein-protein complex in my simulation so I used the pdb2gmx 
> command 
> for getting the .itp file. 

pdb2gmx generates .top files, technically speaking.

> Then i added the corresponding .itp file in 
> the top file .
> While running the grompp i am getting the following error:
> 
> ERROR 1 [file "drg.itp", line 7]:
> Incorrect number of atomtypes for dihedral (4 instead of 2 or 4)
> ERROR 2 [file "drg.itp", line 8]:
> Incorrect number of atomtypes for dihedral (4 instead of 2 or 4)
> ERROR 3 [file "drg.itp", line 9]:
> Incorrect number of atomtypes for dihedral (4 instead of 2 or 
> 4)..............
> 
> But when I checked the .itp file it is exactly same the .itp file of my 
> successful simulations of the ligand protein.
> I would be very grateful to know why I get this type of error and what 
> can I do about this. Thanks very much.

Last time I saw something like this it was the dihedral type changing 
from one setting to another (or to or from a default). Check chapter 
five and the first section of your .top files. Do let me know what the 
problem was and I'll FAQ it for the Wiki.

Mark
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