[gmx-users] Error energy minimization: No such moleculetype NA

[Mark Abraham]

Hi,

After you added the ions, are you using the changed .top file that it wrote
out? Have you looked at ions.itp for your force field to find out what the
moleculetypes are called?

Mark

On Fri, Jun 22, 2018 at 11:50 AM Gonzalez Fernandez, Cristina <
cristina.gonzalezfdez at unican.es> wrote:

> Dear Gromacs users,
>
>
>
> I am trying to perform the energy minimization after adding sodium ions.
> When I do the grompp to generate the .tpr file that will be used for the
> energy minimization, I get this error:
>
>
>
> Fatal error:
>
> No such moleculetype NA
>
>
>
> I have checked the .top file and its true that there is not NA in
> moleculetype, but I have simulated other molecules with ions and I have
> never define any moleculetype with the ions.
>
>
>
> I have introduced a moleculetype with NA, but then I get this error:
>
>
>
> Moleculetype "NA" contain contains no atoms
>
>
>
> How can I solve it? What are the atoms, exclusions, constraints... I have
> to define?
>
>
>
>
>
> Could anyone help me?
>
> Any help would be appreciated.
>
> Best,
>
> C.
>
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