[lammps-users] water datafile

Dear All

I am trying to simulate water by using LAMMPS, but i don’t have input data file.
where i find or how to create it? can anyone help me?

Thanks
khadijeh

Dear All

I am trying to simulate water by using LAMMPS, but i don’t have input data file.
where i find or how to create it? can anyone help me?

Thanks
khadijeh

I think this is a perfect problem for learning how to use lammps. Since you can't make them yourself I assume you are unfamiliar with lammps. If someone just gives you an input you are certain to make very bad mistakes and not realize it. Read the documentation and figure it out yourself. It's really the best way to do it. Then if you have trouble you can ask specific questions about specific commands.
good luck,
Matt

Quoting khadijeh sadeghi <[email protected]>:

There are many different water models, with varying numbers of charge sites (three-point, four-point, five-point, or six-point), differing charge structures, and other features. However, since the water model itself is relatively straightforward (three atoms per molecule), it’s pretty easy to write your own builder. Just note that in writing out the angles, LAMMPS expects that the oxygen atom be listed in the middle; otherwise your system will probably crash with an error.

–AEI

Dear Ahmed

I know what to write in water data file(id, type, x,y,z, angle ,bond ,etc), but i don’t know how to write that in file systematically, i mean , if we, for example, have 10000 water molecules in simulation, how write coordinates in data file? do we write them manually? do there is not a way to writing them systematically?
if i want start to write manually, it is possible takes a lot hours or days!
please help me.

Thanks
Khadijeh