(no subject)

Dear users and developers
i want to simulate interaction of water and metal surfaces. i built metal surface by lattice command and i tried to equilibrate this system without water molecule first and then introduced water with read_data command but an error reported:
can not read_data after simulation box is defined.
how can i solve it?i need to first equilibrate metal surface and then introduce water molecule.

Best Regard.

You could do it the other way around: read the data
file of water, then add the metal atoms via lattice and
create_atoms. Or you could add the water to the metal
using the new create_atoms molecule option, which
requires putting the template for a single water molecule
in a molecule file, read by the molecule command.

You cannot read a data file after you’ve already created a

system.

Steve

You could do it the other way around: read the data
file of water, then add the metal atoms via lattice and
create_atoms. Or you could add the water to the metal
using the new create_atoms molecule option, which
requires putting the template for a single water molecule
in a molecule file, read by the molecule command.

Or prepare a data file that has both and then run the equilibration for each part independently while the other part remains immobile. This should be a superior approach to adding the water later, as that would be a massive distortion. However I strongly recommend to run a minimization before launching an MD and take care to not put the water too close to the surface.

Axel.