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

[Aparna Chaturvedi]

Benson,
Thanks for your response.

Regards,
Aparna Chaturvedi

On Sat, Mar 30, 2019 at 1:14 PM Benson Muite <benson_muite at emailplus.org> wrote:
>
> 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
> --
> Gromacs Developers mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_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-developers or send a mail to gmx-developers-request at gromacs.org.