SPCE water geometry format?

LAMMPS LAMMPS Beginners
1

Dear lammps users,

Currently, I’m trying to simulate silica with water, using the spce geometry copied from lammps official site.

But in my simulation, my water oxygen ID and hydrogen ID aren’t type 1 and 2, also the bond coeff type and angle coeff type are not the same as the official example.

So I tried to modify the spce geometry to let it fit my simulation. But the best I can do is to change the atom type ID to the right one.

Can anyone provide any document or information about the representation of the numbers in geometry file?
spce.mol (618 Bytes)

Best regards,
Roger

2

Hello,
Did you read that page molecule command — LAMMPS documentation ? It seems that it contains all the information that you would need to understand the format of this file.
Simon

3

Dear Simon,

Thanks for the help, all the information I need are on that page!

Very appreciate!!!

Best regards,
Roger