[lammps-users] Question about flow simulation

Please always keep the mailing list in copy, so that if anyone has a
better answer than me he/she can contribute, and if anyone has a
similar problem than you he/she can follow this discussion.

So it seems that boundary f seems logical but how can I add molecule to the
system?

You can have a look at the create_atoms command. But you will need to
put a wall at the y=0 boundary to prevent atoms from escaping from
this side of the box.

Maybe a better idea would be to connect your channel to two reservoirs
with pistons to impose pressure / flow.

There will be some chemical reactions in the box

But then how do you expect to implement chemical reactions using a
classical MD code?
The problem you whish to tackle seems awflully complex to me, so I
hope you have a lot of experience with MD simulations...

Best,
Laurent

2010/8/3 Dundar Yilmaz <[email protected]>:

I am using ReaxFF, so it implements chemical reactions.