[lammps-users] Initial configuration for water

Hi Lammps Users,
I have been trying to run simulation with water molecules using TIP4P. Since the setup is not exactly a regular shape like sphere or box, I’m trying to create an initial configuration using create_atoms and a molecule file. However, I keep getting an error saying-

Your create_box command is the problem. You only reserve space for one atom type, but your molecule file requires two.

Your next problem will be that your molecule file has no bonds and angles.

And after correcting that you will need to adjust the create_box command again to support those.

Your adjustments of the create_box command is incomplete. You obviously did not reserve enough space for special bonds.

Hi Axel,
I changed the create_box command and the molecule file as suggested. I have attached both scripts. Now I’m receiving the following error-

molecule.txt (303 Bytes)

inT.ljM2 (2.51 KB)