[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:
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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