[gmx-users] Re: Dihedral around X,Y not found in topology.

[Abhishek Rathod]

After checking the tpr file with gmxdump I found all the 5 residues in the
tpr file! So I really dont understand the source of the error.

On 5/22/06, Abhishek Rathod <abhishek.rathod at gmail.com> wrote:
>
> Hi,
> I am new to this list and to gromacs.
>
> I used a pdb file 1PLX from the PDB database and ran gromacs on it.
> While running the g_rama function, I got the following error.
>
> "Dihedral around 23,25 not found in topology. Using mult=3
> Dihedral around 25,28 not found in topology. Using mult=3
> Dihedral around 30,32 not found in topology. Using mult=3
> Dihedral around 32,35 not found in topology. Using mult=3
> Dihedral around 37,39 not found in topology. Using mult=3
> Dihedral around 39,55 not found in topology. Using mult=3"
>
> which means that out of 5 phi-psi dihedral combinations 3 of them were not
> found in the tpr file.
> I used OPLS-AA force field.
> Since, the most important information to me is the dihedral angles,
> getting this kind of error makes my run totally futile.
> If someone could help me get around this problem, I will be extremely
> grateful.
>
> Thanking in advance...
> Regards,
> Abhishek
>
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