Can lammps do this?

Dear professors,

I need to build a model with water on the metal. I use Moltemplate and Packmol to build the water model, and I have got the data file of water model. Now, I want to use Lammps to build the Lattice of metal, and put the water model on the Lattice. Can Lammps do this? I have tried to use read_data command to read the water data, and define the mass and atom type of metal in the input file, but I failed. It said "Invalid atom type ". How can I do this?

Best wishes,

She
University of Wisconsin-Madison

Dear professors,

I need to build a model with water on the metal. I use Moltemplate and Packmol to build the water model, and I have got the data file of water model. Now, I want to use Lammps to build the Lattice of metal, and put the water model on the Lattice. Can Lammps do this?

yes. in more than one way.

I have tried to use read_data command to read the water data, and define the mass and atom type of metal in the input file, but I failed. It said "Invalid atom type ". How can I do this?

this very topic has been discussed repeatedly on this mailing list.
please have a look through the mailing list archives for a detailed
discussion and multiple suggestions on how to do this.

axel.

You have to read the data file first, then use the create_atoms command
to add the metal atoms.

Steve

You have to read the data file first, then use the create_atoms command
to add the metal atoms.

*and* for that approach you also need increase the number of atom
types listed in the data file so that it contains room for any
additional atom types added later through create_atoms