[gmx-developers] Trouble in generating gro file for GROMACS MD simulation.

[Benson Muite]

Hi Aprana,

Do not know the answer, but your question seems better suited to the 
GROMACS user list:

https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users

Best wishes,

Benson

On 3/30/19 7:14 AM, Aparna Chaturvedi wrote:
> Hi,
> I tried to generate a .gro file for my MD simulation job, but since my
> protein contains a metal in it's active sites, the .gro file could not
> be generated. The error says, the metal is not defined in database and
> suggested to edit the residue.dat file. How can I edit this file to
> define my metal.
> Please, reply soon.
>
> Regards,
> Aparna Chaturvedi