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

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Fri Jun 22 11:49:35 CEST 2018

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.



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